computational-chemistry
There are 683 repositories under computational-chemistry topic.
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
3dmol/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
gnina/gnina
A deep learning framework for molecular docking
Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
junxia97/awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
JuliaMolSim/DFTK.jl
Density-functional toolkit
mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
MolSSI/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
psi4/psi4numpy
Combining Psi4 and Numpy for education and development.
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
atomicarchitects/equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
PytLab/VASPy
Manipulating VASP files with Python.
jensengroup/xyz2mol
Converts an xyz file to an RDKit mol object
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
choderalab/software-development
A primer on software development best practices for computational chemistry
atomicarchitects/equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
SMTG-Bham/sumo
Heavyweight plotting tools for ab initio calculations
lumol-org/lumol
Universal extensible molecular simulation engine
westpa/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
ecrl/padelpy
A Python wrapper for PaDEL-Descriptor software
msmbuilder/vde
Variational Autoencoder for Dimensionality Reduction of Time-Series
duartegroup/autodE
automated reaction profile generation
UCLCheminformatics/ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
markovmodel/deeptime
Deep learning meets molecular dynamics.
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).