491 skills found · Page 1 of 17
deepmodeling / Deepmd KitA deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis / MdanalysisMDAnalysis is a Python library to analyze molecular dynamics simulations.
lmmentel / Awesome Python ChemistryA curated list of Python packages related to chemistry
psi4 / Psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
3dmol / 3Dmol.jsWebGL accelerated JavaScript molecular graphics library
mir-group / NequipNequIP is a code for building E(3)-equivariant interatomic potentials
gnina / GninaA deep learning framework for molecular docking
grimme-lab / XtbSemiempirical Extended Tight-Binding Program Package
Mariewelt / OpenChemOpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
JuDFTteam / Best Of Atomistic Machine Learning🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
OpenChemistry / AvogadrolibsAvogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
nwchemgit / NwchemNWChem: Open Source High-Performance Computational Chemistry
junxia97 / Awesome Pretrain On Molecules[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
JuliaMolSim / DFTK.jlDensity-functional toolkit
mir-group / AllegroAllegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
MolSSI / Cookiecutter CmsPython-centric Cookiecutter for Molecular Computational Chemistry Packages
MinkaiXu / GeoDiffImplementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
cclib / CclibParsers and algorithms for computational chemistry logfiles
aligfellow / XyzrenderPublication-quality molecular graphics.
psi4 / Psi4numpyCombining Psi4 and Numpy for education and development.
