Topic: quantum-chemistry Goto Github
Some thing interesting about quantum-chemistry
Some thing interesting about quantum-chemistry
quantum-chemistry,Atoms In Molecules Neural Network Potential
Organization: aiqm
quantum-chemistry,Accurate Neural Network Potential on PyTorch
Organization: aiqm
Home Page: https://aiqm.github.io/torchani/
quantum-chemistry,nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Organization: airi-institute
Home Page: https://doi.org/10.1039/D2CP03966D
quantum-chemistry,SchNetPack - Deep Neural Networks for Atomistic Systems
Organization: atomistic-machine-learning
quantum-chemistry,Notebook-integrated tools for molecular simulation and visualization
Organization: autodesk
Home Page: http://moldesign.bionano.autodesk.com
quantum-chemistry,Directory of Fortran codes on GitHub, arranged by topic
User: beliavsky
quantum-chemistry,Parsers and algorithms for computational chemistry logfiles
Organization: cclib
Home Page: https://cclib.github.io/
quantum-chemistry,Quantum chemistry and solid state physics software package
Organization: cp2k
Home Page: https://www.cp2k.org
quantum-chemistry,Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Organization: deepchem
Home Page: https://deepchem.io/
quantum-chemistry,Deep learning quantum Monte Carlo for electrons in real space
Organization: deepqmc
quantum-chemistry,Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Organization: dftd4
Home Page: https://dftd4.readthedocs.io
quantum-chemistry,Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Organization: diffqc
Home Page: https://dqc.readthedocs.io/
quantum-chemistry,Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
User: eljost
quantum-chemistry,Fermi quantum chemistry program
Organization: fermiqc
quantum-chemistry,Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
User: gncs
quantum-chemistry,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
quantum-chemistry,Python API for the extended tight binding program package
Organization: grimme-lab
Home Page: https://xtb-python.readthedocs.io
quantum-chemistry,Repo of resources to help learn about quantum computing.
User: johncoogan
quantum-chemistry,Δ-QML for medicinal chemistry
User: josejimenezluna
quantum-chemistry,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
quantum-chemistry,Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
User: jvalegre
quantum-chemistry,Geometry optimization code that includes the TRIC coordinate system
User: leeping
Home Page: https://geometric.readthedocs.io/
quantum-chemistry,A curated list of Python packages related to chemistry
User: lmmentel
quantum-chemistry,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
quantum-chemistry,psi4+RDKit
Organization: mishima-syk
quantum-chemistry,scalable molecular simulation
Organization: molmod
Home Page: https://molmod.github.io/psiflow/
quantum-chemistry,Periodic table, physical constants, and molecule parsing for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCElemental/
quantum-chemistry,Quantum chemistry program executor and IO standardizer (QCSchema).
Organization: molssi
Home Page: https://molssi.github.io/QCEngine/
quantum-chemistry,A distributed compute and database platform for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCFractal/
quantum-chemistry,A Schema for Quantum Chemistry
Organization: molssi
Home Page: http://molssi-qc-schema.readthedocs.io/en/latest/index.html#
quantum-chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
quantum-chemistry,Molecular Orbital PACkage
Organization: openmopac
Home Page: http://openmopac.net
quantum-chemistry,PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
Organization: pennylaneai
Home Page: https://pennylane.ai
quantum-chemistry,Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Organization: pennylaneai
Home Page: https://pennylane.ai/qml
quantum-chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
quantum-chemistry,
Organization: qcscine
Home Page: https://scine.ethz.ch
quantum-chemistry,Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
Organization: qmcpack
Home Page: http://www.qmcpack.org
quantum-chemistry,Curated list of open-source quantum software projects.
Organization: qosf
quantum-chemistry,quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Organization: quantum-accelerators
Home Page: https://quantum-accelerators.github.io/quacc/
quantum-chemistry,The electronic structure package for quantum computers.
Organization: quantumlib
quantum-chemistry,Quantum circuits for simulations of quantum chemistry and materials.
Organization: quantumlib
quantum-chemistry,OpenFermion plugin to interface with the electronic structure package Psi4.
Organization: quantumlib
quantum-chemistry,OpenFermion plugin to interface with the electronic structure package PySCF.
Organization: quantumlib
quantum-chemistry, Quantum Mechanical Bespoke Force Field Derivation Toolkit
Organization: qubekit
Home Page: https://blogs.ncl.ac.uk/danielcole/qube-force-field/
quantum-chemistry,A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
Organization: sandbox-quantum
Home Page: https://sandbox-quantum.github.io/Tangelo/
quantum-chemistry,sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
User: stefanch
Home Page: http:/www.sgdml.org
quantum-chemistry,Light-weight tight-binding framework
Organization: tblite
Home Page: https://tblite.readthedocs.io
quantum-chemistry,
Organization: tencent-alchemy
Home Page: https://alchemy.tencent.com/
quantum-chemistry,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/
quantum-chemistry,QHack—The one-of-a-kind quantum computing hackathon
Organization: xanaduai
Home Page: https://qhack.ai
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