Topic: computational-chemistry Goto Github
Some thing interesting about computational-chemistry
Some thing interesting about computational-chemistry
computational-chemistry,WebGL accelerated JavaScript molecular graphics library
Organization: 3dmol
Home Page: https://3dmol.org/
computational-chemistry,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
computational-chemistry,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
computational-chemistry,Parsers and algorithms for computational chemistry logfiles
Organization: cclib
Home Page: https://cclib.github.io/
computational-chemistry,Library for reading and writing chemistry files
Organization: chemfiles
Home Page: http://chemfiles.org
computational-chemistry,A primer on software development best practices for computational chemistry
Organization: choderalab
computational-chemistry,CREST - A program for the automated exploration of low-energy molecular chemical space.
Organization: crest-lab
Home Page: https://crest-lab.github.io/crest-docs/
computational-chemistry,A deep learning package for many-body potential energy representation and molecular dynamics
Organization: deepmodeling
Home Page: https://docs.deepmodeling.com/projects/deepmd/
computational-chemistry,Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Organization: dftd4
Home Page: https://dftd4.readthedocs.io
computational-chemistry,Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Organization: diffqc
Home Page: https://dqc.readthedocs.io/
computational-chemistry,automated reaction profile generation
Organization: duartegroup
Home Page: https://duartegroup.github.io/autodE/
computational-chemistry,A Python wrapper for PaDEL-Descriptor software
Organization: ecrl
computational-chemistry,Powerful, efficient particle trajectory analysis in scientific Python.
Organization: glotzerlab
Home Page: https://freud.readthedocs.io
computational-chemistry,A deep learning framework for molecular docking
Organization: gnina
computational-chemistry,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
computational-chemistry,Python API for the extended tight binding program package
Organization: grimme-lab
Home Page: https://xtb-python.readthedocs.io
computational-chemistry,LOOS: a lightweight object-oriented structure analysis library
Organization: grossfieldlab
Home Page: http://grossfieldlab.github.io/loos/
computational-chemistry,Converts an xyz file to an RDKit mol object
Organization: jensengroup
computational-chemistry,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
computational-chemistry,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
computational-chemistry,[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
User: junxia97
computational-chemistry,A curated list of Python packages related to chemistry
User: lmmentel
computational-chemistry,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
computational-chemistry,Universal extensible molecular simulation engine
Organization: lumol-org
Home Page: http://lumol.org/
computational-chemistry,OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
User: mariewelt
Home Page: https://mariewelt.github.io/OpenChem/
computational-chemistry,Deep learning meets molecular dynamics.
Organization: markovmodel
computational-chemistry,MDAnalysis is a Python library to analyze molecular dynamics simulations.
Organization: mdanalysis
Home Page: https://mdanalysis.org
computational-chemistry,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
computational-chemistry,Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
User: minkaixu
computational-chemistry,Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-023-36329-y
computational-chemistry,NequIP is a code for building E(3)-equivariant interatomic potentials
Organization: mir-group
Home Page: https://www.nature.com/articles/s41467-022-29939-5
computational-chemistry,Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Organization: molssi
computational-chemistry,Periodic table, physical constants, and molecule parsing for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCElemental/
computational-chemistry,Quantum chemistry program executor and IO standardizer (QCSchema).
Organization: molssi
Home Page: https://molssi.github.io/QCEngine/
computational-chemistry,A distributed compute and database platform for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCFractal/
computational-chemistry,Variational Autoencoder for Dimensionality Reduction of Time-Series
Organization: msmbuilder
computational-chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
computational-chemistry,Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Organization: openchemistry
Home Page: https://two.avogadro.cc/
computational-chemistry,The Open Free Energy toolkit
Organization: openfreeenergy
Home Page: https://docs.openfree.energy
computational-chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
computational-chemistry,Manipulating VASP files with Python.
User: pytlab
Home Page: https://pypi.python.org/pypi/vaspy/
computational-chemistry, Quantum Mechanical Bespoke Force Field Derivation Toolkit
Organization: qubekit
Home Page: https://blogs.ncl.ac.uk/danielcole/qube-force-field/
computational-chemistry,doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Organization: smtg-bham
Home Page: https://doped.readthedocs.io
computational-chemistry,Heavyweight plotting tools for ab initio calculations
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/sumo/
computational-chemistry,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
computational-chemistry,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/
computational-chemistry,ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Organization: uclcheminformatics
Home Page: https://doi.org/10.1093/bioinformatics/btaa219
computational-chemistry,WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Organization: westpa
Home Page: https://westpa.github.io/westpa
computational-chemistry,Python package to aid materials design and informatics
Organization: wmd-group
Home Page: https://smact.readthedocs.io
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