🏆 A ranked list of awesome atomistic machine learning (AML) projects. Updated quarterly.
This curated list contains 360 awesome open-source projects with a total of 180K stars grouped into 22 categories. All projects are ranked by a project-quality score, which is calculated based on various metrics automatically collected from GitHub and different package managers. If you like to add or update projects, feel free to open an issue, submit a pull request, or directly edit the projects.yaml.
The current focus of this list is more on simulation data rather than experimental data, and more on materials rather than drug design. Nevertheless, contributions from other fields are warmly welcome!
🧙♂️ Discover other best-of lists or create your own.
- Active learning 5 projects
- Biomolecules 2 projects
- Community resources 21 projects
- Datasets 35 projects
- Data Structures 4 projects
- Density functional theory (ML-DFT) 25 projects
- Educational Resources 24 projects
- Explainable Artificial intelligence (XAI) 4 projects
- Electronic structure methods (ML-ESM) 3 projects
- General Tools 22 projects
- Generative Models 11 projects
- Interatomic Potentials (ML-IAP) 65 projects
- Language Models 17 projects
- Materials Discovery 9 projects
- Mathematical tools 11 projects
- Molecular Dynamics 10 projects
- Reinforcement Learning 2 projects
- Representation Engineering 23 projects
- Representation Learning 54 projects
- Unsupervised Learning 7 projects
- Visualization 3 projects
- Wavefunction methods (ML-WFT) 4 projects
- Others 2 projects
- 🥇🥈🥉 Combined project-quality score
- ⭐️ Star count from GitHub
- 🐣 New project (less than 6 months old)
- 💤 Inactive project (6 months no activity)
- 💀 Dead project (12 months no activity)
- 📈📉 Project is trending up or down
- ➕ Project was recently added
- 👨💻 Contributors count from GitHub
- 🔀 Fork count from GitHub
- 📋 Issue count from GitHub
- ⏱️ Last update timestamp on package manager
- 📥 Download count from package manager
- 📦 Number of dependent projects
Projects that focus on enabling active learning, iterative learning schemes for atomistic ML.
FLARE (🥇20 · ⭐ 270) - An open-source Python package for creating fast and accurate interatomic potentials. MIT
C++
ML-IAP
-
GitHub (👨💻 36 · 🔀 63 · 📥 7 · 📦 11 · 📋 200 - 15% open · ⏱️ 11.06.2024):
git clone https://github.com/mir-group/flare
IPSuite (🥈16 · ⭐ 16) - A Python toolkit for FAIR development and deployment of machine-learned interatomic potentials. EPL-2.0
ML-IAP
MD
workflows
HTC
Finetuna (🥉10 · ⭐ 42) - Active Learning for Machine Learning Potentials. MIT
-
GitHub (👨💻 11 · 🔀 11 · 📋 20 - 25% open · ⏱️ 15.05.2024):
git clone https://github.com/ulissigroup/finetuna
ACEHAL (🥉5 · ⭐ 11 · 💤) - Hyperactive Learning (HAL) Python interface for building Atomic Cluster Expansion potentials. Unlicensed
Julia
-
GitHub (👨💻 3 · 🔀 6 · 📋 10 - 40% open · ⏱️ 21.09.2023):
git clone https://github.com/ACEsuit/ACEHAL
Show 1 hidden projects...
Projects that focus on biomolecules, protein structure, protein folding, etc. using atomistic ML.
AlphaFold (🥇23 · ⭐ 12K) - Open source code for AlphaFold. Apache-2
-
GitHub (👨💻 20 · 🔀 2.1K · 📦 14 · 📋 840 - 28% open · ⏱️ 08.05.2024):
git clone https://github.com/deepmind/alphafold
Uni-Fold (🥉16 · ⭐ 360) - An open-source platform for developing protein models beyond AlphaFold. Apache-2
-
GitHub (👨💻 7 · 🔀 64 · 📥 3.5K · 📋 70 - 27% open · ⏱️ 08.01.2024):
git clone https://github.com/dptech-corp/Uni-Fold
Projects that collect atomistic ML resources or foster communication within community.
🔗 AI for Science Map - Interactive mindmap of the AI4Science research field, including atomistic machine learning, including papers,..
🔗 Atomic Cluster Expansion - Atomic Cluster Expansion (ACE) community homepage.
🔗 CrystaLLM - Generate a crystal structure from a composition. language-models
generative
pre-trained
transformer
🔗 matsci.org - A community forum for the discussion of anything materials science, with a focus on computational materials science..
🔗 Matter Modeling Stack Exchange - Machine Learning - Forum StackExchange, site Matter Modeling, ML-tagged questions.
Best-of Machine Learning with Python (🥇22 · ⭐ 16K) - A ranked list of awesome machine learning Python libraries. Updated weekly. CC-BY-4.0
general-ml
Python
-
GitHub (👨💻 45 · 🔀 2.2K · 📋 53 - 35% open · ⏱️ 07.06.2024):
git clone https://github.com/ml-tooling/best-of-ml-python
MatBench (🥇18 · ⭐ 100) - Matbench: Benchmarks for materials science property prediction. MIT
datasets
benchmarking
GT4SD - Generative Toolkit for Scientific Discovery (🥈17 · ⭐ 320) - Gradio apps of generative models in GT4SD. MIT
generative
pre-trained
drug-discovery
-
GitHub (👨💻 20 · 🔀 66 · 📋 99 - 1% open · ⏱️ 04.07.2024):
git clone https://github.com/GT4SD/gt4sd-core
Graph-based Deep Learning Literature (🥈16 · ⭐ 4.7K) - links to conference publications in graph-based deep learning. MIT
general-ml
rep-learn
-
GitHub (👨💻 12 · 🔀 740 · ⏱️ 30.03.2024):
git clone https://github.com/naganandy/graph-based-deep-learning-literature
MatBench Discovery (🥈16 · ⭐ 77) - An evaluation framework for machine learning models simulating high-throughput materials discovery. MIT
datasets
benchmarking
AI for Science Resources (🥈12 · ⭐ 440) - List of resources for AI4Science research, including learning resources. GPL-3.0 license
-
GitHub (👨💻 28 · 🔀 55 · 📋 13 - 7% open · ⏱️ 14.06.2024):
git clone https://github.com/divelab/AIRS
GNoME Explorer (🥉10 · ⭐ 840 · 💤) - Graph Networks for Materials Exploration Database. Apache-2
datasets
materials-discovery
-
GitHub (👨💻 2 · 🔀 130 · 📋 20 - 80% open · ⏱️ 02.12.2023):
git clone https://github.com/google-deepmind/materials_discovery
Awesome Materials Informatics (🥉9 · ⭐ 350) - Curated list of known efforts in materials informatics, i.e. in modern materials science. Custom
-
GitHub (👨💻 19 · 🔀 80 · ⏱️ 22.06.2024):
git clone https://github.com/tilde-lab/awesome-materials-informatics
MoLFormers UI (🥉9 · ⭐ 220 · 💤) - A family of foundation models trained on chemicals. Apache-2
transformer
language-models
pre-trained
drug-discovery
-
GitHub (👨💻 5 · 🔀 39 · 📋 18 - 44% open · ⏱️ 16.10.2023):
git clone https://github.com/IBM/molformer
optimade.science (🥉9 · ⭐ 8) - A sky-scanner Optimade browser-only GUI. MIT
datasets
-
GitHub (👨💻 8 · 🔀 2 · 📋 25 - 28% open · ⏱️ 10.06.2024):
git clone https://github.com/tilde-lab/optimade.science
Awesome Neural Geometry (🥉8 · ⭐ 870) - A curated collection of resources and research related to the geometry of representations in the brain, deep networks,.. Unlicensed
educational
rep-learn
-
GitHub (👨💻 11 · 🔀 53 · ⏱️ 14.02.2024):
git clone https://github.com/neurreps/awesome-neural-geometry
The Collection of Database and Dataset Resources in Materials Science (🥉6 · ⭐ 240) - A list of databases, datasets and books/handbooks where you can find materials properties for machine learning.. Unlicensed
datasets
-
GitHub (👨💻 2 · 🔀 40 · 📋 2 - 50% open · ⏱️ 07.06.2024):
git clone https://github.com/sedaoturak/data-resources-for-materials-science
Show 4 hidden projects...
- A Highly Opinionated List of Open-Source Materials Informatics Resources (🥉8 · ⭐ 110 · 💀) - A Highly Opinionated List of Open Source Materials Informatics Resources.
MIT
- Does this material exist? (🥉3 · ⭐ 15) - Vote on whether you think predicted crystal structures could be synthesised.
MIT
for-fun
materials-discovery
- MateriApps (🥉1) - A Portal Site of Materials Science Simulation.
Unlicensed
- GitHub topic materials-informatics -
Unlicensed
Datasets, databases and trained models for atomistic ML.
🔗 Catalysis Hub - A web-platform for sharing data and software for computational catalysis research!.
🔗 Citrination Datasets - AI-Powered Materials Data Platform. Open Citrination has been decommissioned.
🔗 crystals.ai - Curated datasets for reproducible AI in materials science.
🔗 DeepChem Models - DeepChem models on HuggingFace. pre-trained
language-models
🔗 JARVIS-Leaderboard ( ⭐ 53) - Explore State-of-the-Art Materials Design Methods: https://www.nature.com/articles/s41524-024-01259-w. benchmarking
🔗 Materials Project - Charge Densities - Materials Project has started offering charge density information available for download via their public API.
🔗 matterverse.ai - Database of yet-to-be-sythesized materials predicted using state-of-the-art machine learning algorithms.
🔗 NRELMatDB - Computational materials database with the specific focus on materials for renewable energy applications including, but..
🔗 Quantum-Machine.org Datasets - Collection of datasets, including QM7, QM9, etc. MD, DFT. Small organic molecules, mostly.
🔗 sGDML Datasets - MD17, MD22, DFT datasets.
🔗 MoleculeNet - A Benchmark for Molecular Machine Learning. benchmarking
🔗 ZINC15 - A free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable.. graph
biomolecules
🔗 ZINC20 - A free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable.. graph
biomolecules
OPTIMADE Python tools (🥇24 · ⭐ 62) - Tools for implementing and consuming OPTIMADE APIs in Python. MIT
MPContribs (🥇23 · ⭐ 34) - Platform for materials scientists to contribute and disseminate their materials data through Materials Project. MIT
FAIR Chemistry datasets (🥇21 · ⭐ 710) - Datasets OC20, OC22, etc. Formerly known as Open Catalyst Project. MIT
catalysis
-
GitHub (👨💻 39 · 🔀 220 · 📋 190 - 3% open · ⏱️ 02.07.2024):
git clone https://github.com/FAIR-Chem/fairchem
Open Databases Integration for Materials Design (OPTIMADE) (🥈19 · ⭐ 73) - Specification of a common REST API for access to materials databases. CC-BY-4.0
-
GitHub (👨💻 21 · 🔀 35 · 📋 230 - 27% open · ⏱️ 12.06.2024):
git clone https://github.com/Materials-Consortia/OPTIMADE
QH9: A Quantum Hamiltonian Prediction Benchmark (🥈12 · ⭐ 440) - Artificial Intelligence Research for Science (AIRS). CC-BY-NC-SA 4.0
ML-DFT
-
GitHub (👨💻 28 · 🔀 55 · 📋 13 - 7% open · ⏱️ 14.06.2024):
git clone https://github.com/divelab/AIRS
SPICE (🥈11 · ⭐ 130 · 📉) - A collection of QM data for training potential functions. MIT
ML-IAP
MD
-
GitHub (🔀 6 · 📥 240 · 📋 57 - 24% open · ⏱️ 15.04.2024):
git clone https://github.com/openmm/spice-dataset
Materials Data Facility (MDF) (🥈10 · ⭐ 10) - A simple way to publish, discover, and access materials datasets. Publication of very large datasets supported (e.g.,.. Apache-2
-
GitHub (👨💻 7 · 🔀 1 · ⏱️ 05.02.2024):
git clone https://github.com/materials-data-facility/connect_client
2DMD dataset (🥉9 · ⭐ 5 · 💤) - Code for Kazeev, N., Al-Maeeni, A.R., Romanov, I. et al. Sparse representation for machine learning the properties of.. Apache-2
material-defect
-
GitHub (👨💻 11 · 🔀 3 · ⏱️ 21.11.2023):
git clone https://github.com/HSE-LAMBDA/ai4material_design
3DSC Database (🥉5 · ⭐ 14) - Repo for the paper publishing the superconductor database with 3D crystal structures. Custom
superconductors
materials-discovery
-
GitHub (🔀 4 · ⏱️ 08.01.2024):
git clone https://github.com/aimat-lab/3DSC
SciGlass (🥉5 · ⭐ 10 · 💤) - The database contains a vast set of data on the properties of glass materials. MIT
-
GitHub (👨💻 2 · 🔀 3 · 📥 16 · ⏱️ 27.08.2023):
git clone https://github.com/drcassar/SciGlass
Show 12 hidden projects...
- ATOM3D (🥈18 · ⭐ 290 · 💀) - ATOM3D: tasks on molecules in three dimensions.
MIT
biomolecules
benchmarking
- OpenKIM (🥈10 · ⭐ 31 · 💀) - The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-..
LGPL-2.1
knowledge-base
pre-trained
- ANI-1 Dataset (🥉8 · ⭐ 93 · 💀) - A data set of 20 million calculated off-equilibrium conformations for organic molecules.
MIT
- MoleculeNet Leaderboard (🥉8 · ⭐ 84 · 💀) -
MIT
benchmarking
- GEOM (🥉7 · ⭐ 180 · 💀) - GEOM: Energy-annotated molecular conformations.
Unlicensed
drug-discovery
- ANI-1x Datasets (🥉6 · ⭐ 53 · 💀) - The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
MIT
- COMP6 Benchmark dataset (🥉6 · ⭐ 39 · 💀) - COMP6 Benchmark dataset for ML potentials.
MIT
- OPTIMADE providers dashboard (🥉6 · ⭐ 1) - A dashboard of known providers.
Unlicensed
- Visual Graph Datasets (🥉5 · ⭐ 1) - Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations..
MIT
- linear-regression-benchmarks (🥉5 · ⭐ 1 · 💀) - Data sets used for linear regression benchmarks.
MIT
benchmarking
single-paper
- paper-data-redundancy (🥉4 · ⭐ 5) - Repo for the paper Exploiting redundancy in large materials datasets for efficient machine learning with less data.
BSD-3
small-data
single-paper
- nep-data (🥉2 · ⭐ 12 · 💀) - Data related to the NEP machine-learned potential of GPUMD.
Unlicensed
ML-IAP
MD
transport-phenomena
Projects that focus on providing data structures used in atomistic machine learning.
dpdata (🥇24 · ⭐ 190) - Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc. LGPL-3.0
Metatensor (🥈19 · ⭐ 44) - Self-describing sparse tensor data format for atomistic machine learning and beyond. BSD-3
Rust
C-lang
C++
Python
-
GitHub (👨💻 20 · 🔀 13 · 📥 22K · 📦 9 · 📋 180 - 34% open · ⏱️ 04.07.2024):
git clone https://github.com/lab-cosmo/metatensor
mp-pyrho (🥉17 · ⭐ 35) - Tools for re-griding volumetric quantum chemistry data for machine-learning purposes. Custom
ML-DFT
dlpack (🥉15 · ⭐ 870) - common in-memory tensor structure. Apache-2
C++
-
GitHub (👨💻 23 · 🔀 130 · 📋 67 - 37% open · ⏱️ 26.03.2024):
git clone https://github.com/dmlc/dlpack
Projects and models that focus on quantities of DFT, such as density functional approximations (ML-DFA), the charge density, density of states, the Hamiltonian, etc.
JAX-DFT (🥇25 · ⭐ 33K) - This library provides basic building blocks that can construct DFT calculations as a differentiable program. Apache-2
-
GitHub (👨💻 790 · 🔀 7.7K · 📋 1.2K - 73% open · ⏱️ 02.07.2024):
git clone https://github.com/google-research/google-research
MALA (🥇20 · ⭐ 80) - Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data. BSD-3
-
GitHub (👨💻 44 · 🔀 23 · 📦 1 · 📋 260 - 11% open · ⏱️ 04.07.2024):
git clone https://github.com/mala-project/mala
SALTED (🥈14 · ⭐ 26) - Symmetry-Adapted Learning of Three-dimensional Electron Densities. GPL-3.0
-
GitHub (👨💻 17 · 🔀 4 · 📋 6 - 16% open · ⏱️ 20.06.2024):
git clone https://github.com/andreagrisafi/SALTED
DeepH-pack (🥈13 · ⭐ 190) - Deep neural networks for density functional theory Hamiltonian. LGPL-3.0
Julia
-
GitHub (👨💻 9 · 🔀 35 · 📋 49 - 22% open · ⏱️ 22.05.2024):
git clone https://github.com/mzjb/DeepH-pack
QHNet (🥈12 · ⭐ 440) - Artificial Intelligence Research for Science (AIRS). GPL-3.0
rep-learn
-
GitHub (👨💻 28 · 🔀 55 · 📋 13 - 7% open · ⏱️ 14.06.2024):
git clone https://github.com/divelab/AIRS
Grad DFT (🥈10 · ⭐ 70) - GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation.. Apache-2
-
GitHub (👨💻 4 · 🔀 5 · 📋 54 - 20% open · ⏱️ 13.02.2024):
git clone https://github.com/XanaduAI/GradDFT
DeePKS-kit (🥈9 · ⭐ 96) - a package for developing machine learning-based chemically accurate energy and density functional models. LGPL-3.0
-
GitHub (👨💻 7 · 🔀 33 · 📋 18 - 27% open · ⏱️ 13.04.2024):
git clone https://github.com/deepmodeling/deepks-kit
Show 18 hidden projects...
- DM21 (🥇20 · ⭐ 13K · 💀) - This package provides a PySCF interface to the DM21 (DeepMind 21) family of exchange-correlation functionals described..
Apache-2
- NeuralXC (🥈11 · ⭐ 33 · 💀) - Implementation of a machine learned density functional.
BSD-3
- ACEhamiltonians (🥈11 · ⭐ 11 · 💀) - Provides tools for constructing, fitting, and predicting self-consistent Hamiltonian and overlap matrices in solid-..
MIT
Julia
- PROPhet (🥈9 · ⭐ 62 · 💀) - PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches.
GPL-3.0
ML-IAP
MD
single-paper
C++
- Libnxc (🥉7 · ⭐ 15 · 💀) - A library for using machine-learned exchange-correlation functionals for density-functional theory.
MPL-2.0
C++
Fortran
- DeepH-E3 (🥉6 · ⭐ 59 · 💀) - General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian.
MIT
magnetism
- DeepDFT (🥉6 · ⭐ 54 · 💀) - Official implementation of DeepDFT model.
MIT
- Mat2Spec (🥉6 · ⭐ 26 · 💀) -
MIT
spectroscopy
- xDeepH (🥉5 · ⭐ 29 · 💀) - Extended DeepH (xDeepH) method for magnetic materials.
LGPL-3.0
magnetism
Julia
- ML-DFT (🥉5 · ⭐ 23 · 💀) - A package for density functional approximation using machine learning.
MIT
- charge-density-models (🥉4 · ⭐ 10 · 💤) - Tools to build charge density models using fairchem.
MIT
rep-learn
- gprep (🥉4 · 💀) - Fitting DFTB repulsive potentials with GPR.
MIT
single-paper
- DeepCDP (🥉3 · ⭐ 6 · 💀) - DeepCDP: Deep learning Charge Density Prediction.
Unlicensed
- APET (🥉3 · ⭐ 4 · 💤) - Atomic Positional Embedding-based Transformer.
GPL-3.0
density-of-states
transformer
- CSNN (🥉3 · ⭐ 2 · 💀) - Primary codebase of CSNN - Concentric Spherical Neural Network for 3D Representation Learning.
BSD-3
- MALADA (🥉3 · ⭐ 1 · 💀) - MALA Data Acquisition: Helpful tools to build data for MALA.
BSD-3
- A3MD (🥉2 · ⭐ 8 · 💀) - MPNN-like + Analytic Density Model = Accurate electron densities.
Unlicensed
representation-learning
single-paper
- kdft (🥉1 · ⭐ 2 · 💀) - The Kernel Density Functional (KDF) code allows generating ML based DFT functionals.
Unlicensed
Tutorials, guides, cookbooks, recipes, etc.
🔗 Quantum Chemistry in the Age of Machine Learning - Book, 2022.
🔗 AL4MS 2023 workshop tutorials active-learning
jarvis-tools-notebooks (🥇12 · ⭐ 51) - A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/. NIST
-
GitHub (👨💻 5 · 🔀 24 · ⏱️ 02.07.2024):
git clone https://github.com/JARVIS-Materials-Design/jarvis-tools-notebooks
Deep Learning for Molecules and Materials Book (🥇11 · ⭐ 590 · 💤) - Deep learning for molecules and materials book. Custom
-
GitHub (👨💻 19 · 🔀 110 · 📋 160 - 17% open · ⏱️ 02.07.2023):
git clone https://github.com/whitead/dmol-book
DSECOP (🥇11 · ⭐ 41) - This repository contains data science educational materials developed by DSECOP Fellows. CCO-1.0
-
GitHub (👨💻 13 · 🔀 25 · 📋 8 - 12% open · ⏱️ 26.06.2024):
git clone https://github.com/GDS-Education-Community-of-Practice/DSECOP
iam-notebooks (🥈10 · ⭐ 24) - Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling. Apache-2
-
GitHub (👨💻 6 · 🔀 5 · ⏱️ 26.06.2024):
git clone https://github.com/ceriottm/iam-notebooks
OPTIMADE Tutorial Exercises (🥈9 · ⭐ 12 · 💤) - Tutorial exercises for the OPTIMADE API. MIT
datasets
-
GitHub (👨💻 6 · 🔀 7 · ⏱️ 27.09.2023):
git clone https://github.com/Materials-Consortia/optimade-tutorial-exercises
BestPractices (🥈8 · ⭐ 160 · 💤) - Things that you should (and should not) do in your Materials Informatics research. MIT
-
GitHub (👨💻 3 · 🔀 68 · 📋 7 - 71% open · ⏱️ 17.11.2023):
git clone https://github.com/anthony-wang/BestPractices
MACE-tutorials (🥉7 · ⭐ 29 · 💤) - Another set of tutorials for the MACE interatomic potential by one of the authors. MIT
ML-IAP
rep-learn
MD
-
GitHub (🔀 8 · ⏱️ 10.10.2023):
git clone https://github.com/ilyes319/mace-tutorials
COSMO Software Cookbook (🥉7 · ⭐ 10) - The COSMO cookbook contains recipes for atomic-scale modelling for materials and molecules. BSD-3
-
GitHub (👨💻 9 · 🔀 1 · 📋 12 - 16% open · ⏱️ 29.06.2024):
git clone https://github.com/lab-cosmo/software-cookbook
Show 14 hidden projects...
- Geometric GNN Dojo (🥇13 · ⭐ 440 · 💀) - New to geometric GNNs: try our practical notebook, prepared for MPhil students at the University of Cambridge.
MIT
rep-learn
- DeepLearningLifeSciences (🥇11 · ⭐ 340 · 💀) - Example code from the book Deep Learning for the Life Sciences.
MIT
- RDKit Tutorials (🥈8 · ⭐ 240 · 💀) - Tutorials to learn how to work with the RDKit.
Custom
- MAChINE (🥉7 · ⭐ 1 · 💤) - Client-Server Web App to introduce usage of ML in materials science to beginners.
MIT
- Applied AI for Materials (🥉6 · ⭐ 55 · 💀) - Course materials for Applied AI for Materials Science and Engineering.
Unlicensed
- AI4Science101 (🥉5 · ⭐ 82 · 💀) - AI for Science.
Unlicensed
- Machine Learning for Materials Hard and Soft (🥉5 · ⭐ 34 · 💀) - ESI-DCAFM-TACO-VDSP Summer School on Machine Learning for Materials Hard and Soft.
Unlicensed
- Data Handling, DoE and Statistical Analysis for Material Chemists (🥉5 · ⭐ 1 · 💀) - Notebooks for workshops of DoE course, hosted by the Computational Materials Chemistry group at Uppsala University.
GPL-3.0
- ML-in-chemistry-101 (🥉4 · ⭐ 65 · 💀) - The course materials for Machine Learning in Chemistry 101.
Unlicensed
- chemrev-gpr (🥉4 · ⭐ 6 · 💀) - Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020.
Unlicensed
- MLDensity_tutorial (🥉2 · ⭐ 7 · 💀) - Tutorial files to work with ML for the charge density in molecules and solids.
Unlicensed
- LAMMPS-style pair potentials with GAP (🥉2 · ⭐ 3 · 💀) - A tutorial on how to create LAMMPS-style pair potentials and use them in combination with GAP potentials to run MD..
Unlicensed
ML-IAP
MD
rep-eng
- MALA Tutorial (🥉2 · ⭐ 2 · 💤) - A full MALA hands-on tutorial.
Unlicensed
- PiNN Lab (🥉2 · ⭐ 2 · 💀) -
GPL-3.0
Projects that focus on explainability and model interpretability in atomistic ML.
MEGAN: Multi Explanation Graph Attention Student (🥈6 · ⭐ 5) - Minimal implementation of graph attention student model architecture. MIT
-
GitHub (👨💻 2 · 🔀 1 · ⏱️ 03.07.2024):
git clone https://github.com/aimat-lab/graph_attention_student
MEGAN (🥈6 · ⭐ 5) - Minimal implementation of graph attention student model architecture. MIT
XAI
rep-learn
-
GitHub (👨💻 2 · 🔀 1 · ⏱️ 03.07.2024):
git clone https://github.com/aimat-lab/graph_attention_student
Show 1 hidden projects...
- Linear vs blackbox (🥉3 · ⭐ 2 · 💀) - Code and data related to the publication: Interpretable models for extrapolation in scientific machine learning.
MIT
XAI
single-paper
rep-eng
Projects and models that focus on quantities of electronic structure methods, which do not fit into either of the categories ML-WFT or ML-DFT.
Show 3 hidden projects...
- QDF for molecule (🥇9 · ⭐ 190 · 💀) - Quantum deep field: data-driven wave function, electron density generation, and energy prediction and extrapolation..
MIT
- halex (🥈4 · ⭐ 2) - Hamiltonian Learning for Excited States https://doi.org/10.48550/arXiv.2311.00844.
Unlicensed
excited-states
- e3psi (🥉3 · ⭐ 3) - Equivariant machine learning library for learning from electronic structures.
LGPL-3.0
General tools for atomistic machine learning.
DeepChem (🥇36 · ⭐ 5.3K) - Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology. MIT
-
GitHub (👨💻 240 · 🔀 1.6K · 📦 390 · 📋 1.7K - 26% open · ⏱️ 03.07.2024):
git clone https://github.com/deepchem/deepchem
-
PyPi (📥 22K / month):
pip install deepchem
-
Conda (📥 110K · ⏱️ 05.04.2024):
conda install -c conda-forge deepchem
-
Docker Hub (📥 7.2K · ⭐ 5 · ⏱️ 04.07.2024):
docker pull deepchemio/deepchem
QUIP (🥈25 · ⭐ 340 · 📈) - libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io. GPL-2.0
MD
ML-IAP
rep-eng
Fortran
-
GitHub (👨💻 83 · 🔀 120 · 📥 490 · 📦 38 · 📋 460 - 22% open · ⏱️ 04.07.2024):
git clone https://github.com/libAtoms/QUIP
-
PyPi (📥 3.2K / month):
pip install quippy-ase
-
Docker Hub (📥 9.9K · ⭐ 4 · ⏱️ 24.04.2023):
docker pull libatomsquip/quip
MAML (🥈24 · ⭐ 340) - Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc. BSD-3
JARVIS-Tools (🥈24 · ⭐ 280) - JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications:.. Custom
MAST-ML (🥈20 · ⭐ 97) - MAterials Simulation Toolkit for Machine Learning (MAST-ML). MIT
-
GitHub (👨💻 18 · 🔀 56 · 📥 93 · 📦 43 · 📋 210 - 10% open · ⏱️ 17.04.2024):
git clone https://github.com/uw-cmg/MAST-ML
Scikit-Matter (🥈19 · ⭐ 70) - A collection of scikit-learn compatible utilities that implement methods born out of the materials science and.. BSD-3
scikit-learn
Artificial Intelligence for Science (AIRS) (🥉12 · ⭐ 440) - Artificial Intelligence Research for Science (AIRS). GPL-3.0 license
rep-learn
generative
ML-IAP
MD
ML-DFT
ML-WFT
biomolecules
-
GitHub (👨💻 28 · 🔀 55 · 📋 13 - 7% open · ⏱️ 14.06.2024):
git clone https://github.com/divelab/AIRS
AMPtorch (🥉11 · ⭐ 58 · 💤) - AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch. GPL-3.0
-
GitHub (👨💻 14 · 🔀 32 · 📋 33 - 21% open · ⏱️ 16.07.2023):
git clone https://github.com/ulissigroup/amptorch
Equisolve (🥉6 · ⭐ 5 · 💤) - A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties.. BSD-3
ML-IAP
-
GitHub (👨💻 6 · 🔀 1 · 📋 23 - 82% open · ⏱️ 27.10.2023):
git clone https://github.com/lab-cosmo/equisolve
Show 10 hidden projects...
- QML (🥈15 · ⭐ 200 · 💀) - QML: Quantum Machine Learning.
MIT
- Automatminer (🥉14 · ⭐ 130 · 💀) - An automatic engine for predicting materials properties.
Custom
- OpenChem (🥉10 · ⭐ 670 · 💀) - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research.
MIT
- JAXChem (🥉7 · ⭐ 74 · 💀) - JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling.
MIT
- uncertainty_benchmarking (🥉7 · ⭐ 37 · 💀) - Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
Unlicensed
benchmarking
probabilistic
- torchchem (🥉7 · ⭐ 34 · 💀) - An experimental repo for experimenting with PyTorch models.
MIT
- ACEatoms (🥉4 · ⭐ 2 · 💀) - Generic code for modelling atomic properties using ACE.
Custom
Julia
- MLatom (🥉4) - Machine learning for atomistic simulations.
Custom
- Magpie (🥉3) - Materials Agnostic Platform for Informatics and Exploration (Magpie).
MIT
Java
- quantum-structure-ml (🥉2 · ⭐ 2 · 💀) - Multi-class classification model for predicting the magnetic order of magnetic structures and a binary classification..
Unlicensed
magnetism
benchmarking
Projects that implement generative models for atomistic ML.
GT4SD (🥇19 · ⭐ 320) - GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process. MIT
pre-trained
drug-discovery
rep-learn
MoLeR (🥇15 · ⭐ 250) - Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation. MIT
SchNetPack G-SchNet (🥈14 · ⭐ 42 · 📈) - G-SchNet extension for SchNetPack. MIT
-
GitHub (👨💻 3 · 🔀 8 · ⏱️ 03.07.2024):
git clone https://github.com/atomistic-machine-learning/schnetpack-gschnet
bVAE-IM (🥉8 · ⭐ 11 · 💤) - Implementation of Chemical Design with GPU-based Ising Machine. MIT
QML
single-paper
-
GitHub (🔀 3 · ⏱️ 11.07.2023):
git clone https://github.com/tsudalab/bVAE-IM
COATI (🥉5 · ⭐ 83) - COATI: multi-modal contrastive pre-training for representing and traversing chemical space. Apache-2
drug-discovery
pre-trained
rep-learn
-
GitHub (👨💻 5 · 🔀 5 · 📋 3 - 33% open · ⏱️ 23.03.2024):
git clone https://github.com/terraytherapeutics/COATI
Show 6 hidden projects...
- synspace (🥈12 · ⭐ 35 · 💀) - Synthesis generative model.
MIT
- EDM (🥈10 · ⭐ 410 · 💀) - E(3) Equivariant Diffusion Model for Molecule Generation in 3D.
MIT
- G-SchNet (🥉8 · ⭐ 130 · 💀) - G-SchNet - a generative model for 3d molecular structures.
MIT
- cG-SchNet (🥉8 · ⭐ 46 · 💀) - cG-SchNet - a conditional generative neural network for 3d molecular structures.
MIT
- rxngenerator (🥉5 · ⭐ 11 · 💀) - A generative model for molecular generation via multi-step chemical reactions.
MIT
- MolSLEPA (🥉5 · ⭐ 5 · 💀) - Interpretable Fragment-based Molecule Design with Self-learning Entropic Population Annealing.
MIT
XAI
Machine learning interatomic potentials (aka ML-IAP, MLIAP, MLIP, MLP) and force fields (ML-FF) for molecular dynamics.
DeePMD-kit (🥇28 · ⭐ 1.4K · 📈) - A deep learning package for many-body potential energy representation and molecular dynamics. LGPL-3.0
C++
-
GitHub (👨💻 69 · 🔀 470 · 📥 36K · 📦 16 · 📋 720 - 9% open · ⏱️ 03.07.2024):
git clone https://github.com/deepmodeling/deepmd-kit
-
PyPi (📥 1.1K / month):
pip install deepmd-kit
-
Conda (📥 1.1K · ⏱️ 06.04.2024):
conda install -c deepmodeling deepmd-kit
-
Docker Hub (📥 2.3K · ⭐ 1 · ⏱️ 02.07.2024):
docker pull deepmodeling/deepmd-kit
MACE (🥇22 · ⭐ 410) - MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing. MIT
-
GitHub (👨💻 32 · 🔀 150 · 📋 200 - 20% open · ⏱️ 26.06.2024):
git clone https://github.com/ACEsuit/mace
CHGNet (🥇22 · ⭐ 210) - Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov. Custom
MD
pre-trained
electrostatics
magnetism
structure-relaxation
GPUMD (🥇21 · ⭐ 410 · 📉) - GPUMD is a highly efficient general-purpose molecular dynamic (MD) package and enables machine-learned potentials.. GPL-3.0
MD
C++
electrostatics
-
GitHub (👨💻 29 · 🔀 110 · 📋 170 - 11% open · ⏱️ 03.07.2024):
git clone https://github.com/brucefan1983/GPUMD
TorchMD-NET (🥇21 · ⭐ 290) - Training neural network potentials. MIT
MD
rep-learn
transformer
pre-trained
DP-GEN (🥇21 · ⭐ 280 · 📉) - The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field. LGPL-3.0
workflows
fairchem (🥈19 · ⭐ 710) - FAIR Chemistrys library of machine learning methods for chemistry. Formerly known as Open Catalyst Project (ocp). Unlicensed
pre-trained
rep-learn
catalysis
-
GitHub (👨💻 39 · 🔀 220 · 📋 190 - 3% open · ⏱️ 02.07.2024):
git clone https://github.com/FAIR-Chem/fairchem
apax (🥈16 · ⭐ 12) - A flexible and performant framework for training machine learning potentials. MIT
sGDML (🥈15 · ⭐ 140 · 💤) - sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model. MIT
Ultra-Fast Force Fields (UF3) (🥈15 · ⭐ 55 · 📈) - UF3: a python library for generating ultra-fast interatomic potentials. Apache-2
KLIFF (🥈15 · ⭐ 34) - KIM-based Learning-Integrated Fitting Framework for interatomic potentials. LGPL-2.1
probabilistic
workflows
wfl (🥈15 · ⭐ 22) - Workflow is a Python toolkit for building interatomic potential creation and atomistic simulation workflows. GPL-2.0
workflows
HTC
-
GitHub (👨💻 17 · 🔀 15 · 📦 1 · 📋 150 - 42% open · ⏱️ 14.06.2024):
git clone https://github.com/libAtoms/workflow
ANI-1 (🥈12 · ⭐ 220) - ANI-1 neural net potential with python interface (ASE). MIT
-
GitHub (👨💻 6 · 🔀 55 · 📋 37 - 43% open · ⏱️ 11.03.2024):
git clone https://github.com/isayev/ASE_ANI
Neural Force Field (🥈12 · ⭐ 220) - Neural Network Force Field based on PyTorch. MIT
pre-trained
-
GitHub (👨💻 10 · 🔀 46 · ⏱️ 04.07.2024):
git clone https://github.com/learningmatter-mit/NeuralForceField
DMFF (🥈12 · ⭐ 140) - DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable.. LGPL-3.0
-
GitHub (👨💻 14 · 🔀 40 · 📋 26 - 38% open · ⏱️ 12.01.2024):
git clone https://github.com/deepmodeling/DMFF
PiNN (🥈11 · ⭐ 100) - A Python library for building atomic neural networks. BSD-3
-
GitHub (👨💻 5 · 🔀 30 · 📋 6 - 16% open · ⏱️ 27.06.2024):
git clone https://github.com/Teoroo-CMC/PiNN
-
Docker Hub (📥 240 · ⏱️ 27.06.2024):
docker pull teoroo/pinn
Pacemaker (🥈11 · ⭐ 57) - Python package for fitting atomic cluster expansion (ACE) potentials. Custom
So3krates (MLFF) (🥈11 · ⭐ 55) - Build neural networks for machine learning force fields with JAX. MIT
-
GitHub (👨💻 4 · 🔀 12 · 📋 9 - 55% open · ⏱️ 04.07.2024):
git clone https://github.com/thorben-frank/mlff
tinker-hp (🥉10 · ⭐ 77) - Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs. Custom
-
GitHub (👨💻 10 · 🔀 21 · 📋 19 - 15% open · ⏱️ 04.07.2024):
git clone https://github.com/TinkerTools/tinker-hp
Point Edge Transformer (PET) (🥉10 · ⭐ 14) - Point Edge Transformer. MIT
rep-learn
transformer
-
GitHub (👨💻 7 · 🔀 5 · ⏱️ 02.07.2024):
git clone https://github.com/spozdn/pet
DimeNet (🥉9 · ⭐ 280 · 💤) - DimeNet and DimeNet++ models, as proposed in Directional Message Passing for Molecular Graphs (ICLR 2020) and Fast and.. Custom
-
GitHub (👨💻 2 · 🔀 57 · 📦 1 · 📋 31 - 3% open · ⏱️ 03.10.2023):
git clone https://github.com/gasteigerjo/dimenet
TurboGAP (🥉9 · ⭐ 16) - The TurboGAP code. Custom
Fortran
-
GitHub (👨💻 8 · 🔀 8 · 📋 8 - 62% open · ⏱️ 18.06.2024):
git clone https://github.com/mcaroba/turbogap
ACEfit (🥉9 · ⭐ 8) - MIT
Julia
-
GitHub (👨💻 7 · 🔀 5 · 📋 55 - 40% open · ⏱️ 28.03.2024):
git clone https://github.com/ACEsuit/ACEfit.jl
MACE-Jax (🥉8 · ⭐ 51 · 💤) - Equivariant machine learning interatomic potentials in JAX. MIT
-
GitHub (👨💻 2 · 🔀 3 · 📋 5 - 40% open · ⏱️ 04.10.2023):
git clone https://github.com/ACEsuit/mace-jax
PyNEP (🥉8 · ⭐ 40) - A python interface of the machine learning potential NEP used in GPUMD. MIT
-
GitHub (👨💻 7 · 🔀 16 · 📋 11 - 36% open · ⏱️ 01.06.2024):
git clone https://github.com/bigd4/PyNEP
GAP (🥉8 · ⭐ 39) - Gaussian Approximation Potential (GAP). Custom
-
GitHub (👨💻 13 · 🔀 20 · ⏱️ 03.07.2024):
git clone https://github.com/libAtoms/GAP
ACE1.jl (🥉8 · ⭐ 20) - Atomic Cluster Expansion for Modelling Invariant Atomic Properties. Custom
Julia
-
GitHub (👨💻 9 · 🔀 7 · 📋 46 - 47% open · ⏱️ 02.07.2024):
git clone https://github.com/ACEsuit/ACE1.jl
ALF (🥉7 · ⭐ 26) - A framework for performing active learning for training machine-learned interatomic potentials. Custom
active-learning
-
GitHub (👨💻 5 · 🔀 11 · ⏱️ 28.05.2024):
git clone https://github.com/lanl/alf
MLXDM (🥉7 · ⭐ 5) - A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion https://doi.org/10.1039/D2DD00150K. MIT
long-range
-
GitHub (👨💻 7 · 🔀 2 · ⏱️ 03.07.2024):
git clone https://github.com/RowleyGroup/MLXDM
ACE1Pack.jl (🥉6 · 💤) - Provides convenience functionality for the usage of ACE1.jl, ACEfit.jl, JuLIP.jl for fitting interatomic potentials.. MIT
Julia
-
GitHub (👨💻 11 · ⏱️ 21.08.2023):
git clone https://github.com/ACEsuit/ACE1pack.jl
Allegro-JAX ( ⭐ 16) - JAX implementation of the Allegro interatomic potential. Unlicensed
-
GitHub (👨💻 2 · 🔀 2 · ⏱️ 09.04.2024):
git clone https://github.com/mariogeiger/allegro-jax
Show 29 hidden projects...
- MEGNet (🥇22 · ⭐ 490 · 💀) - Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals.
BSD-3
- M3GNet (🥈17 · ⭐ 220 · 💀) - Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art..
BSD-3
- n2p2 (🥈13 · ⭐ 210 · 💀) - n2p2 - A Neural Network Potential Package.
GPL-3.0
C++
- TensorMol (🥈12 · ⭐ 270 · 💀) - Tensorflow + Molecules = TensorMol.
GPL-3.0
single-paper
- SIMPLE-NN (🥈11 · ⭐ 47 · 💀) - SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE version Neural Network).
GPL-3.0
- Allegro (🥉10 · ⭐ 300 · 💀) - Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic..
MIT
- NNsforMD (🥉10 · ⭐ 10 · 💀) - Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
MIT
- SchNet (🥉9 · ⭐ 210 · 💀) - SchNet - a deep learning architecture for quantum chemistry.
MIT
- GemNet (🥉9 · ⭐ 170 · 💀) - GemNet model in PyTorch, as proposed in GemNet: Universal Directional Graph Neural Networks for Molecules (NeurIPS..
Custom
- ACE.jl (🥉9 · ⭐ 65 · 💀) - Parameterisation of Equivariant Properties of Particle Systems.
Custom
Julia
- AIMNet (🥉8 · ⭐ 92 · 💀) - Atoms In Molecules Neural Network Potential.
MIT
single-paper
- SNAP (🥉8 · ⭐ 36 · 💀) - Repository for spectral neighbor analysis potential (SNAP) model development.
BSD-3
- Atomistic Adversarial Attacks (🥉8 · ⭐ 29 · 💀) - Code for performing adversarial attacks on atomistic systems using NN potentials.
MIT
probabilistic
- calorine (🥉8 · ⭐ 12 · 💀) - A Python package for constructing and sampling neuroevolution potential models. https://doi.org/10.21105/joss.06264.
Custom
- PhysNet (🥉7 · ⭐ 89 · 💀) - Code for training PhysNet models.
MIT
electrostatics
- SIMPLE-NN v2 (🥉7 · ⭐ 38 · 💤) -
GPL-3.0
- MLIP-3 (🥉6 · ⭐ 25 · 💀) - MLIP-3: Active learning on atomic environments with Moment Tensor Potentials (MTP).
BSD-2
C++
- testing-framework (🥉6 · ⭐ 11 · 💀) - The purpose of this repository is to aid the testing of a large number of interatomic potentials for a variety of..
Unlicensed
benchmarking
- PANNA (🥉6 · ⭐ 9 · 💀) - A package to train and validate all-to-all connected network models for BP[1] and modified-BP[2] type local atomic..
MIT
benchmarking
- Alchemical learning (🥉5 · ⭐ 2 · 💀) - Code for the Modeling high-entropy transition metal alloys with alchemical compression article.
BSD-3
- glp (🥉4 · ⭐ 17) - tools for graph-based machine-learning potentials in jax.
MIT
- NequIP-JAX (🥉4 · ⭐ 16 · 💤) - JAX implementation of the NequIP interatomic potential.
Unlicensed
- TensorPotential (🥉4 · ⭐ 7 · 💤) - Tensorpotential is a TensorFlow based tool for development, fitting ML interatomic potentials from electronic..
Custom
- ACE Workflows (🥉4 · 💤) - Workflow Examples for ACE Models.
Unlicensed
Julia
workflows
- PeriodicPotentials (🥉4 · 💀) - A Periodic table app that displays potentials based on the selected elements.
MIT
community-resource
viz
JavaScript
- MEGNetSparse (🥉3 · ⭐ 1 · 💤) - A library imlementing a graph neural network with sparse representation from Code for Kazeev, N., Al-Maeeni, A.R.,..
MIT
material-defect
- SingleNN (🥉2 · ⭐ 8 · 💀) - An efficient package for training and executing neural-network interatomic potentials.
Unlicensed
C++
- RuNNer (🥉2) - The RuNNer Neural Network Energy Representation is a Fortran-based framework for the construction of Behler-..
GPL-3.0
Fortran
- mlp (🥉1 · ⭐ 1 · 💀) - Proper orthogonal descriptors for efficient and accurate interatomic potentials...
Unlicensed
Julia
Projects that use (large) language models (LMs, LLMs) or natural language procesing (NLP) techniques for atomistic ML.
ChemNLP project (🥈14 · ⭐ 140) - ChemNLP project. MIT
datasets
LLaMP (🥈12 · ⭐ 43) - A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An.. BSD-3
materials-discovery
cheminformatics
generative
MD
language-models
Python
general-tool
-
GitHub (👨💻 5 · 🔀 3 · 📋 25 - 32% open · ⏱️ 03.07.2024):
git clone https://github.com/chiang-yuan/llamp
MoLFormer (🥉9 · ⭐ 220 · 💤) - Repository for MolFormer. Apache-2
transformer
pre-trained
drug-discovery
-
GitHub (👨💻 5 · 🔀 39 · 📋 18 - 44% open · ⏱️ 16.10.2023):
git clone https://github.com/IBM/molformer
MolSkill (🥉9 · ⭐ 99 · 💤) - Extracting medicinal chemistry intuition via preference machine learning. MIT
drug-discovery
recommender
chemlift (🥉7 · ⭐ 30 · 💤) - Language-interfaced fine-tuning for chemistry. MIT
-
GitHub (👨💻 2 · 🔀 3 · 📋 18 - 61% open · ⏱️ 14.10.2023):
git clone https://github.com/lamalab-org/chemlift
LLM-Prop (🥉7 · ⭐ 24) - A repository for the LLM-Prop implementation. MIT
-
GitHub (👨💻 6 · 🔀 5 · ⏱️ 26.04.2024):
git clone https://github.com/vertaix/LLM-Prop
SciBot (🥉5 · ⭐ 28) - SciBot is a simple demo of building a domain-specific chatbot for science. Unlicensed
-
GitHub (🔀 8 · 📦 1 · ⏱️ 19.04.2024):
git clone https://github.com/CFN-softbio/SciBot
BERT-PSIE-TC (🥉5 · ⭐ 10 · 💤) - A dataset of Curie temperatures automatically extracted from scientific literature with the use of the BERT-PSIE.. MIT
magnetism
-
GitHub (👨💻 2 · 🔀 3 · ⏱️ 18.08.2023):
git clone https://github.com/StefanoSanvitoGroup/BERT-PSIE-TC
MAPI_LLM (🥉5 · ⭐ 8) - A LLM application developed during the LLM March MADNESS Hackathon https://doi.org/10.1039/D3DD00113J. MIT
dataset
-
GitHub (👨💻 2 · 🔀 2 · ⏱️ 11.04.2024):
git clone https://github.com/maykcaldas/MAPI_LLM
Show 5 hidden projects...
- ChemDataExtractor (🥇16 · ⭐ 290 · 💀) - Automatically extract chemical information from scientific documents.
MIT
literature-data
- mat2vec (🥈12 · ⭐ 610 · 💀) - Supplementary Materials for Tshitoyan et al. Unsupervised word embeddings capture latent knowledge from materials..
MIT
rep-learn
- nlcc (🥉11 · ⭐ 44 · 💀) - Natural language computational chemistry command line interface.
MIT
single-paper
- ChemDataWriter (🥉4 · ⭐ 14 · 💤) - ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.
MIT
literature-data
- CatBERTa (🥉3 · ⭐ 18) - Large Language Model for Catalyst Property Prediction.
Unlicensed
transformer
catalysis
Projects that implement materials discovery methods using atomistic ML.
aviary (🥇12 · ⭐ 44) - The Wren sits on its Roost in the Aviary. MIT
-
GitHub (👨💻 4 · 🔀 10 · 📋 26 - 7% open · ⏱️ 02.07.2024):
git clone https://github.com/CompRhys/aviary
Materials Discovery: GNoME (🥈10 · ⭐ 840 · 💤) - Graph Networks for Materials Science (GNoME) and dataset of 381,000 novel stable materials. Apache-2
rep-learn
datasets
-
GitHub (👨💻 2 · 🔀 130 · 📋 20 - 80% open · ⏱️ 02.12.2023):
git clone https://github.com/google-deepmind/materials_discovery
Show 7 hidden projects...
- BOSS (🥈7 · ⭐ 20 · 💀) - Bayesian Optimization Structure Search (BOSS).
Unlicensed
probabilistic
- AGOX (🥈6 · ⭐ 13 · 💀) - AGOX is a package for global optimization of atomic system using e.g. the energy calculated from density functional..
GPL-3.0
structure-optimization
- Computational Autonomy for Materials Discovery (CAMD) (🥈6 · ⭐ 1 · 💀) - Agent-based sequential learning software for materials discovery.
Apache-2
- closed-loop-acceleration-benchmarks (🥉4 · 💀) - Data and scripts in support of the publication By how much can closed-loop frameworks accelerate computational..
MIT
materials-discovery
active-learning
single-paper
- SPINNER (🥉3 · ⭐ 11 · 💀) - SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random..
GPL-3.0
C++
structure-prediction
- sl_discovery (🥉3 · ⭐ 5 · 💀) - Data processing and models related to Quantifying the performance of machine learning models in materials discovery.
Apache-2
materials-discovery
single-paper
- CSPML (crystal structure prediction with machine learning-based element substitution) (🥉2 · ⭐ 16 · 💀) - Original implementation of CSPML.
Unlicensed
structure-prediction
Projects that implement mathematical objects used in atomistic machine learning.
KFAC-JAX (🥇20 · ⭐ 210) - Second Order Optimization and Curvature Estimation with K-FAC in JAX. Apache-2
gpax (🥇17 · ⭐ 190 · 📉) - Gaussian Processes for Experimental Sciences. MIT
probabilistic
active-learning
Polynomials4ML.jl (🥈15 · ⭐ 12) - Polynomials for ML: fast evaluation, batching, differentiation. MIT
Julia
-
GitHub (👨💻 10 · 🔀 5 · 📋 51 - 33% open · ⏱️ 22.06.2024):
git clone https://github.com/ACEsuit/Polynomials4ML.jl
SpheriCart (🥈14 · ⭐ 58) - Multi-language library for the calculation of spherical harmonics in Cartesian coordinates. MIT
GElib (🥈9 · ⭐ 19) - C++/CUDA library for SO(3) equivariant operations. MPL-2.0
C++
-
GitHub (👨💻 4 · 🔀 3 · 📋 5 - 40% open · ⏱️ 26.04.2024):
git clone https://github.com/risi-kondor/GElib
COSMO Toolbox (🥉6 · ⭐ 6) - Assorted libraries and utilities for atomistic simulation analysis. Unlicensed
C++
-
GitHub (👨💻 9 · 🔀 5 · ⏱️ 19.03.2024):
git clone https://github.com/lab-cosmo/toolbox
Show 5 hidden projects...
- lie-nn (🥈9 · ⭐ 26 · 💀) - Tools for building equivariant polynomials on reductive Lie groups.
MIT
rep-learn
- cnine (🥉6 · ⭐ 4) - Cnine tensor library.
Unlicensed
C++
- EquivariantOperators.jl (🥉5 · ⭐ 18 · 💤) -
MIT
Julia
- torch_spex (🥉3 · ⭐ 3) - Spherical expansions in PyTorch.
Unlicensed
- Wigner Kernels (🥉2 · ⭐ 1 · 💤) - Collection of programs to benchmark Wigner kernels.
Unlicensed
benchmarking
Projects that simplify the integration of molecular dynamics and atomistic machine learning.
mlcolvar (🥈19 · ⭐ 86) - A unified framework for machine learning collective variables for enhanced sampling simulations. MIT
enhanced-sampling
FitSNAP (🥈17 · ⭐ 140) - Software for generating SNAP machine-learning interatomic potentials. GPL-2.0
openmm-torch (🥈16 · ⭐ 170) - OpenMM plugin to define forces with neural networks. Custom
ML-IAP
C++
OpenMM-ML (🥉14 · ⭐ 75) - High level API for using machine learning models in OpenMM simulations. MIT
ML-IAP
pair_nequip (🥉11 · ⭐ 37) - LAMMPS pair style for NequIP. MIT
ML-IAP
rep-learn
-
GitHub (👨💻 3 · 🔀 13 · 📋 28 - 28% open · ⏱️ 05.06.2024):
git clone https://github.com/mir-group/pair_nequip
pair_allegro (🥉9 · ⭐ 33) - LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support. MIT
ML-IAP
rep-learn
-
GitHub (👨💻 2 · 🔀 7 · 📋 26 - 34% open · ⏱️ 05.06.2024):
git clone https://github.com/mir-group/pair_allegro
PACE (🥉9 · ⭐ 21 · 💤) - The LAMMPS ML-IAP `pair_style pace`, aka Atomic Cluster Expansion (ACE), aka ML-PACE,.. Custom
-
GitHub (👨💻 6 · 🔀 10 · ⏱️ 27.11.2023):
git clone https://github.com/ICAMS/lammps-user-pace
SOMD (🥉6 · ⭐ 11) - Molecular dynamics package designed for the SIESTA DFT code. AGPL-3.0
ML-IAP
active-learning
-
GitHub (🔀 2 · ⏱️ 03.07.2024):
git clone https://github.com/initqp/somd
Show 1 hidden projects...
- interface-lammps-mlip-3 (🥉3 · ⭐ 5 · 💀) - An interface between LAMMPS and MLIP (version 3).
GPL-2.0
Projects that focus on reinforcement learning for atomistic ML.
Show 2 hidden projects...
- ReLeaSE (🥇11 · ⭐ 340 · 💀) - Deep Reinforcement Learning for de-novo Drug Design.
MIT
drug-discovery
- CatGym (🥉6 · ⭐ 11 · 💀) - Surface segregation using Deep Reinforcement Learning.
GPL
Projects that offer implementations of representations aka descriptors, fingerprints of atomistic systems, and models built with them, aka feature engineering.
cdk (🥇23 · ⭐ 480) - The Chemistry Development Kit. LGPL-2.1
cheminformatics
Java
DScribe (🥇22 · ⭐ 380) - DScribe is a python package for creating machine learning descriptors for atomistic systems. Apache-2
MODNet (🥇16 · ⭐ 71) - MODNet: a framework for machine learning materials properties. MIT
pre-trained
small-data
transfer-learning
-
GitHub (👨💻 8 · 🔀 31 · 📦 6 · 📋 42 - 38% open · ⏱️ 24.06.2024):
git clone https://github.com/ppdebreuck/modnet
SISSO (🥈13 · ⭐ 220 · 💤) - A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models. Apache-2
Fortran
-
GitHub (👨💻 3 · 🔀 74 · 📋 61 - 6% open · ⏱️ 12.09.2023):
git clone https://github.com/rouyang2017/SISSO
Librascal (🥈13 · ⭐ 79 · 💤) - A scalable and versatile library to generate representations for atomic-scale learning. LGPL-2.1
-
GitHub (👨💻 30 · 🔀 19 · 📋 230 - 43% open · ⏱️ 30.11.2023):
git clone https://github.com/lab-cosmo/librascal
Rascaline (🥈12 · ⭐ 44) - Computing representations for atomistic machine learning. BSD-3
Rust
C++
-
GitHub (👨💻 14 · 🔀 13 · 📋 65 - 53% open · ⏱️ 02.07.2024):
git clone https://github.com/Luthaf/rascaline
NICE (🥉6 · ⭐ 12) - NICE (N-body Iteratively Contracted Equivariants) is a set of tools designed for the calculation of invariant and.. MIT
-
GitHub (👨💻 4 · 🔀 3 · 📋 3 - 66% open · ⏱️ 15.04.2024):
git clone https://github.com/lab-cosmo/nice
Show 15 hidden projects...
- CatLearn (🥇16 · ⭐ 98 · 💀) -
GPL-3.0
surface-science
- cmlkit (🥈10 · ⭐ 34 · 💀) - tools for machine learning in condensed matter physics and quantum chemistry.
MIT
benchmarking
- BenchML (🥉9 · ⭐ 15 · 💀) - ML benchmarking and pipeling framework.
Apache-2
benchmarking
- CBFV (🥉8 · ⭐ 21 · 💀) - Tool to quickly create a composition-based feature vector.
Unlicensed
- SkipAtom (🥉7 · ⭐ 23 · 💀) - Distributed representations of atoms, inspired by the Skip-gram model.
MIT
- milad (🥉6 · ⭐ 29 · 💀) - Moment Invariants Local Atomic Descriptor.
GPL-3.0
generative
- SA-GPR (🥉6 · ⭐ 18 · 💀) - Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR).
LGPL-3.0
C-lang
- fplib (🥉6 · ⭐ 7 · 💀) - a fingerprint library.
MIT
C-lang
single-paper
- SOAPxx (🥉6 · ⭐ 7 · 💀) - A SOAP implementation.
GPL-2.0
C++
- soap_turbo (🥉6 · ⭐ 4 · 💀) - soap_turbo comprises a series of libraries to be used in combination with QUIP/GAP and TurboGAP.
Custom
Fortran
- pyLODE (🥉6 · ⭐ 2 · 💤) - Pythonic implementation of LOng Distance Equivariants.
Apache-2
electrostatics
- SISSO++ (🥉5 · ⭐ 3 · 💀) - C++ Implementation of SISSO with python bindings.
Apache-2
C++
- magnetism-prediction (🥉4 · ⭐ 1 · 💤) - DFT-aided Machine Learning Search for Magnetism in Fe-based Bimetallic Chalcogenides.
Apache-2
magnetism
single-paper
- ML-for-CurieTemp-Predictions (🥉3 · ⭐ 1 · 💀) - Machine Learning Predictions of High-Curie-Temperature Materials.
MIT
single-paper
magnetism
- AMP (🥉2) - Amp is an open-source package designed to easily bring machine-learning to atomistic calculations.
Unlicensed
General models that learn a representations aka embeddings of atomistic systems, such as message-passing neural networks (MPNN).
Deep Graph Library (DGL) (🥇38 · ⭐ 13K) - Python package built to ease deep learning on graph, on top of existing DL frameworks. Apache-2
PyG Models (🥇35 · ⭐ 21K) - Representation learning models implemented in PyTorch Geometric. MIT
general-ml
-
GitHub (👨💻 500 · 🔀 3.5K · 📦 6K · 📋 3.5K - 24% open · ⏱️ 03.07.2024):
git clone https://github.com/pyg-team/pytorch_geometric
SchNetPack (🥇26 · ⭐ 750 · 📈) - SchNetPack - Deep Neural Networks for Atomistic Systems. MIT
MatGL (Materials Graph Library) (🥇22 · ⭐ 230) - Graph deep learning library for materials. BSD-3
NVIDIA Deep Learning Examples for Tensor Cores (🥈21 · ⭐ 13K) - State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and.. Custom
educational
drug-discovery
-
GitHub (👨💻 120 · 🔀 3K · 📋 820 - 30% open · ⏱️ 04.04.2024):
git clone https://github.com/NVIDIA/DeepLearningExamples
DIG: Dive into Graphs (🥈20 · ⭐ 1.8K · 📉) - A library for graph deep learning research. GPL-3.0
ALIGNN (🥈20 · ⭐ 190) - Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en. Custom
matsciml (🥈17 · ⭐ 130) - Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery.. MIT
workflows
benchmarking
-
GitHub (👨💻 11 · 🔀 17 · 📋 49 - 32% open · ⏱️ 01.07.2024):
git clone https://github.com/IntelLabs/matsciml
Uni-Mol (🥈16 · ⭐ 600) - Official Repository for the Uni-Mol Series Methods. MIT
pre-trained
-
GitHub (👨💻 16 · 🔀 110 · 📥 14K · 📋 140 - 39% open · ⏱️ 04.07.2024):
git clone https://github.com/dptech-corp/Uni-Mol
escnn (🥈14 · ⭐ 330 · 💤) - Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/. Custom
hippynn (🥈11 · ⭐ 59) - python library for atomistic machine learning. Custom
workflows
-
GitHub (👨💻 13 · 🔀 22 · 📦 1 · 📋 14 - 42% open · ⏱️ 24.06.2024):
git clone https://github.com/lanl/hippynn
EquiformerV2 (🥈9 · ⭐ 160) - [ICLR24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations. MIT
-
GitHub (👨💻 2 · 🔀 22 · ⏱️ 08.05.2024):
git clone https://github.com/atomicarchitects/equiformer_v2
graphite (🥈9 · ⭐ 51) - A repository for implementing graph network models based on atomic structures. MIT
-
GitHub (👨💻 2 · 🔀 9 · 📦 11 · 📋 3 - 66% open · ⏱️ 13.05.2024):
git clone https://github.com/llnl/graphite
ai4material_design (🥈9 · ⭐ 5 · 💤) - Code for Kazeev, N., Al-Maeeni, A.R., Romanov, I. et al. Sparse representation for machine learning the properties of.. Apache-2
pre-trained
material-defect
-
GitHub (👨💻 11 · 🔀 3 · ⏱️ 21.11.2023):
git clone https://github.com/HSE-LAMBDA/ai4material_design
DeeperGATGNN (🥉8 · ⭐ 43) - Scalable graph neural networks for materials property prediction. MIT
-
GitHub (👨💻 3 · 🔀 8 · ⏱️ 19.01.2024):
git clone https://github.com/usccolumbia/deeperGATGNN
AdsorbML (🥉8 · ⭐ 33 · 💤) - MIT
surface-science
single-paper
-
GitHub (👨💻 5 · 🔀 4 · 📋 4 - 75% open · ⏱️ 31.07.2023):
git clone https://github.com/Open-Catalyst-Project/AdsorbML
ML4pXRDs (🥉7 · 💤) - Contains code to train neural networks based on simulated powder XRDs from synthetic crystals. MIT
XRD
single-paper
-
GitHub (📥 2 · ⏱️ 14.07.2023):
git clone https://github.com/aimat-lab/ML4pXRDs
Show 34 hidden projects...
- dgl-lifesci (🥇23 · ⭐ 700 · 💀) - Python package for graph neural networks in chemistry and biology.
Apache-2
- benchmarking-gnns (🥈14 · ⭐ 2.5K · 💀) - Repository for benchmarking graph neural networks.
MIT
single-paper
benchmarking
- Crystal Graph Convolutional Neural Networks (CGCNN) (🥈12 · ⭐ 610 · 💀) - Crystal graph convolutional neural networks for predicting material properties.
MIT
- Neural fingerprint (nfp) (🥈12 · ⭐ 57 · 💀) - Keras layers for end-to-end learning with rdkit and pymatgen.
Custom
- Compositionally-Restricted Attention-Based Network (CrabNet) (🥈11 · ⭐ 12 · 💀) - Predict materials properties using only the composition information!.
MIT
- GDC (🥈10 · ⭐ 260 · 💀) - Graph Diffusion Convolution, as proposed in Diffusion Improves Graph Learning (NeurIPS 2019).
MIT
generative
- SE(3)-Transformers (🥈9 · ⭐ 480 · 💀) - code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503.
MIT
single-paper
transformer
- molecularGNN_smiles (🥈9 · ⭐ 280 · 💀) - The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius..
Apache-2
- GATGNN: Global Attention Graph Neural Network (🥈9 · ⭐ 66 · 💀) - Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials..
MIT
- FAENet (🥈9 · ⭐ 25 · 💤) -
MIT
- Equiformer (🥉8 · ⭐ 180 · 💀) - [ICLR23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs.
MIT
transformer
- CGAT (🥉8 · ⭐ 25 · 💀) - Crystal graph attention neural networks for materials prediction.
MIT
- UVVisML (🥉8 · ⭐ 19 · 💀) - Predict optical properties of molecules with machine learning.
MIT
optical-properties
single-paper
probabilistic
- T-e3nn (🥉8 · ⭐ 8 · 💀) - Time-reversal Euclidean neural networks based on e3nn.
MIT
magnetism
- DTNN (🥉7 · ⭐ 76 · 💀) - Deep Tensor Neural Network.
MIT
- Cormorant (🥉7 · ⭐ 60 · 💀) - Codebase for Cormorant Neural Networks.
Custom
- escnn_jax (🥉7 · ⭐ 25 · 💀) - Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/.
Custom
- tensorfieldnetworks (🥉6 · ⭐ 150 · 💀) -
MIT
- MACE-Layer (🥉6 · ⭐ 32 · 💀) - Higher order equivariant graph neural networks for 3D point clouds.
MIT
- charge_transfer_nnp (🥉6 · ⭐ 27 · 💀) - Graph neural network potential with charge transfer.
MIT
electrostatics
- GLAMOUR (🥉6 · ⭐ 18 · 💀) - Graph Learning over Macromolecule Representations.
MIT
single-paper
- Autobahn (🥉5 · ⭐ 30 · 💀) - Repository for Autobahn: Automorphism Based Graph Neural Networks.
MIT
- SCFNN (🥉5 · ⭐ 15 · 💀) - Self-consistent determination of long-range electrostatics in neural network potentials.
MIT
C++
electrostatics
single-paper
- CraTENet (🥉5 · ⭐ 12 · 💀) - An attention-based deep neural network for thermoelectric transport properties.
MIT
transport-phenomena
- Per-Site CGCNN (🥉5 · ⭐ 1 · 💀) - Crystal graph convolutional neural networks for predicting material properties.
MIT
pre-trained
single-paper
- Per-site PAiNN (🥉5 · ⭐ 1 · 💀) - Fork of PaiNN for PerovskiteOrderingGCNNs.
MIT
probabilistic
pre-trained
single-paper
- FieldSchNet (🥉4 · ⭐ 16 · 💀) -
MIT
- Graph Transport Network (🥉4 · ⭐ 16 · 💀) - Graph transport network (GTN), as proposed in Scalable Optimal Transport in High Dimensions for Graph Distances,..
Custom
transport-phenomena
- gkx: Green-Kubo Method in JAX (🥉4 · ⭐ 3) - Green-Kubo + JAX + MLPs = Anharmonic Thermal Conductivities Done Fast.
MIT
transport-phenomena
- Atom2Vec (🥉3 · ⭐ 31) - Atom2Vec: a simple way to describe atoms for machine learning.
Unlicensed
- atom_by_atom (🥉3 · ⭐ 6 · 💤) - Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning.
Unlicensed
surface-science
single-paper
- Element encoder (🥉3 · ⭐ 6 · 💀) - Autoencoder neural network to compress properties of atomic species into a vector representation.
GPL-3.0
single-paper
- Point Edge Transformer (🥉2) - Smooth, exact rotational symmetrization for deep learning on point clouds.
CC-BY-4.0
- SphericalNet (🥉1 · ⭐ 3 · 💀) - Implementation of Clebsch-Gordan Networks (CGnet: https://arxiv.org/pdf/1806.09231.pdf) by GElib & cnine libraries in..
Unlicensed
Projects that focus on unsupervised learning (USL) for atomistic ML, such as dimensionality reduction, clustering and visualization.
ASAP (🥈12 · ⭐ 140) - ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures. MIT
-
GitHub (👨💻 6 · 🔀 28 · 📦 6 · 📋 25 - 24% open · ⏱️ 27.06.2024):
git clone https://github.com/BingqingCheng/ASAP
Show 5 hidden projects...
- Sketchmap (🥈8 · ⭐ 43 · 💀) - Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular.
GPL-3.0
C++
- Coarse-Graining-Auto-encoders (🥉4 · ⭐ 21 · 💀) -
Unlicensed
single-paper
- paper-ml-robustness-material-property (🥉4 · ⭐ 3 · 💀) -
BSD-3
datasets
single-paper
- KmdPlus (🥉2 · ⭐ 3 · 💤) - This module contains a class for treating kernel mean descriptor (KMD), and a function for generating descriptors with..
Unlicensed
- Descriptor Embedding and Clustering for Atomisitic-environment Framework (DECAF) ( ⭐ 2) - Provides a workflow to obtain clustering of local environments in dataset of structures.
Unlicensed
Projects that focus on visualization (viz.) for atomistic ML.
pymatviz (🥇18 · ⭐ 140) - A toolkit for visualizations in materials informatics. MIT
general-tool
probabilistic
Chemiscope (🥇18 · ⭐ 120) - An interactive structure/property explorer for materials and molecules. BSD-3
JavaScript
ZnDraw (🥇18 · ⭐ 25) - A powerful tool for visualizing, modifying, and analysing atomistic systems. EPL-2.0
MD
generative
JavaScript
Projects and models that focus on quantities of wavefunction theory methods, such as Monte Carlo techniques like deep learning variational Monte Carlo (DL-VMC), quantum chemistry methods, etc.
FermiNet (🥈14 · ⭐ 650) - An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations. Apache-2
transformer
-
GitHub (👨💻 18 · 🔀 110 · ⏱️ 04.06.2024):
git clone https://github.com/deepmind/ferminet
DeepErwin (🥉11 · ⭐ 46) - DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions.. Custom
Show 1 hidden projects...
pretrained-gnns (🥇10 · ⭐ 940 · 💤) - Strategies for Pre-training Graph Neural Networks. MIT
pre-trained
-
GitHub (👨💻 2 · 🔀 160 · 📋 63 - 53% open · ⏱️ 29.07.2023):
git clone https://github.com/snap-stanford/pretrain-gnns
Show 1 hidden projects...
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