Topic: computational-chemistry Goto Github

👇 Here are 582 public repositories matching this topic...

3dmol / 3dmol.js
computational-chemistry,WebGL accelerated JavaScript molecular graphics library
Organization: 3dmol
molecular-graphics molecular-modeling computational-biology computational-chemistry

atomicarchitects / equiformer
computational-chemistry,[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2206.11990
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch

atomicarchitects / equiformer_v2
computational-chemistry,[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Organization: atomicarchitects
Home Page: https://arxiv.org/abs/2306.12059
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning

cclib / cclib
computational-chemistry,Parsers and algorithms for computational chemistry logfiles
Organization: cclib
Home Page: https://cclib.github.io/
python computational-chemistry quantum-chemistry hacktoberfest

chemfiles / chemfiles
computational-chemistry,Library for reading and writing chemistry files
Organization: chemfiles
Home Page: http://chemfiles.org
computational-chemistry library files compchem cheminformatics chemistry hacktoberfest

choderalab / software-development
computational-chemistry,A primer on software development best practices for computational chemistry
Organization: choderalab
development-practices computational-chemistry python

crest-lab / crest
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 tight-binding conformational-analysis atomistic-simulations metadynamics

cxhernandez / molencoder
computational-chemistry,Molecular AutoEncoder in PyTorch
User: cxhernandez
deep-learning autoencoder computational-chemistry pytorch python

deepmodeling / deepmd-kit
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/
deep-learning molecular-dynamics deepmd lammps potential-energy python tensorflow cpp cuda rocm

dftd4 / dftd4
computational-chemistry,Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Organization: dftd4
Home Page: https://dftd4.readthedocs.io
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema fortran-package-manager

diffqc / dqc
computational-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 density-functional-theory automatic-differentiation computational-chemistry computational-physics hartree-fock

duartegroup / autode
computational-chemistry,automated reaction profile generation
Organization: duartegroup
Home Page: https://duartegroup.github.io/autodE/
computational-chemistry open-science

ecrl / padelpy
computational-chemistry,A Python wrapper for PaDEL-Descriptor software
Organization: ecrl
computational-chemistry command-line-wrapper molecular-descriptors molecular-fingerprints padel python

glotzerlab / freud
computational-chemistry,Powerful, efficient particle trajectory analysis in scientific Python.
Organization: glotzerlab
Home Page: https://freud.readthedocs.io
molecular-dynamics analysis scientific-computing python monte-carlo-simulation data-analysis spatial-analysis particle-system computational-chemistry computational-physics

gnina / gnina
computational-chemistry,A deep learning framework for molecular docking
Organization: gnina
convolutional-neural-networks cheminformatics computational-chemistry molecular-modeling drug-discovery

grimme-lab / xtb
computational-chemistry,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
quantum-chemistry tight-binding computational-chemistry atomistic-simulations force-field

grimme-lab / xtb-python
computational-chemistry,Python API for the extended tight binding program package
Organization: grimme-lab
Home Page: https://xtb-python.readthedocs.io
tight-binding quantum-chemistry computational-chemistry

grossfieldlab / loos
computational-chemistry,LOOS: a lightweight object-oriented structure analysis library
Organization: grossfieldlab
Home Page: http://grossfieldlab.github.io/loos/
molecular-dynamics computational-chemistry

jensengroup / xyz2mol
computational-chemistry,Converts an xyz file to an RDKit mol object
Organization: jensengroup
computational-chemistry

judftteam / best-of-atomistic-machine-learning
computational-chemistry,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials

juliamolsim / dftk.jl
computational-chemistry,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry

junxia97 / awesome-pretrain-on-molecules
computational-chemistry,[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
User: junxia97
gnns transfer-learning drug-discovery molecule self-supervised-learning survey awesome graph-representation-learning finetuning molecular-representation-learning

lmmentel / awesome-python-chemistry
computational-chemistry,A curated list of Python packages related to chemistry
User: lmmentel
chemistry quantum-chemistry python-chemistry molecular-dynamics simulation computational-chemistry atomistic-simulations

lukasturcani / stk
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
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures

lumol-org / lumol
computational-chemistry,Universal extensible molecular simulation engine
Organization: lumol-org
Home Page: http://lumol.org/
molecular-dynamics monte-carlo molecular-simulation computational-chemistry atomistic-simulations

mariewelt / openchem
computational-chemistry,OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
User: mariewelt
Home Page: https://mariewelt.github.io/OpenChem/
computational-chemistry computational-biology deep-learning deep-neural-networks graph-convolutional-networks drug-discovery drug-design qsar predictive-modeling machine-learning

markovmodel / deeptime
computational-chemistry,Deep learning meets molecular dynamics.
Organization: markovmodel
pytorch tensorflow dimension-reduction markov-model data-analysis machine-learning autoencoder time-series computational-biology computational-chemistry

mdanalysis / mdanalysis
computational-chemistry,MDAnalysis is a Python library to analyze molecular dynamics simulations.
Organization: mdanalysis
Home Page: https://mdanalysis.org
molecular-dynamics python science trajectory-analysis molecular-simulation molecular-dynamics-simulation mdanalysis computational-chemistry

merzlab / quick
computational-chemistry,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
quantum-chemistry hartree-fock density-functional-theory parallel-computing gpu-acceleration computational-chemistry electronic-structure-calculations cuda gpu chemistry

minkaixu / geodiff
computational-chemistry,Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
User: minkaixu
molecule graph-neural-networks generative-models conformation iclr iclr2022 diffusion-models score-matching computational-biology computational-chemistry

mir-group / allegro
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
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

mir-group / nequip
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
machine-learning atomistic-simulations molecular-dynamics computational-chemistry deep-learning interatomic-potentials force-fields pytorch drug-discovery materials-science

molssi / cookiecutter-cms
computational-chemistry,Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Organization: molssi
cookiecutter python-packages molecular-sciences conda-environment pytest conda-forge computational-chemistry github-actions

molssi / qcelemental
computational-chemistry,Periodic table, physical constants, and molecule parsing for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCElemental/
python chemistry physical-constant periodic-table standards nist codata computational-chemistry quantum-chemistry

molssi / qcengine
computational-chemistry,Quantum chemistry program executor and IO standardizer (QCSchema).
Organization: molssi
Home Page: https://molssi.github.io/QCEngine/
quantum-chemistry python3 computational-chemistry standards chemistry

molssi / qcfractal
computational-chemistry,A distributed compute and database platform for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCFractal/
quantum-chemistry distributed-computing python database-platform computational-chemistry

msmbuilder / vde
computational-chemistry,Variational Autoencoder for Dimensionality Reduction of Time-Series
Organization: msmbuilder
variational-autoencoder molecular-dynamics computational-chemistry computational-biology time-series deep-learning pytorch python

nwchemgit / nwchem
computational-chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry

openchemistry / avogadrolibs
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/
chemistry scientific-computing open-source open-science opengl visualization desktop compchem avogadro computational-chemistry

openfreeenergy / openfe
computational-chemistry,The Open Free Energy toolkit
Organization: openfreeenergy
Home Page: https://docs.openfree.energy
molecular-dynamics biophysics free-energy-calculations computational-chemistry free-energy

psi4 / psi4
computational-chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
c-plus-plus chemistry computational-chemistry physics python quantum-chemistry

psi4 / psi4numpy
computational-chemistry,Combining Psi4 and Numpy for education and development.
Organization: psi4
computational-chemistry numpy psi python scipy tutorial

pytlab / vaspy
computational-chemistry,Manipulating VASP files with Python.
User: pytlab
Home Page: https://pypi.python.org/pypi/vaspy/
vasp data-processing data-visualization chemistry catalysis-informatics computational-chemistry

qubekit / qubekit
computational-chemistry, Quantum Mechanical Bespoke Force Field Derivation Toolkit
Organization: qubekit
Home Page: https://blogs.ncl.ac.uk/danielcole/qube-force-field/
computational-chemistry bioinformatics quantum-chemistry

smtg-bham / doped
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
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen

smtg-bham / sumo
computational-chemistry,Heavyweight plotting tools for ab initio calculations
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/sumo/
computational-chemistry materials-science plotting python

suncat-center / catlearn
computational-chemistry,A machine learning environment for atomic-scale modeling in surface science and catalysis.
Organization: suncat-center
Home Page: http://catlearn.readthedocs.io/
machine-learning materials-science computational-chemistry catalyst materials-informatics python catalysis atomistic-machine-learning nanotechnology

theochem / iodata
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/en/latest/index.html
quantum-chemistry quantum-chemistry-programs quantum-chemistry-packages computational-chemistry computational-biology computational-physics file-format-converter data-parsing json-schema theoretical-chemistry

uclcheminformatics / scaffoldgraph
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
rdkit networkx scaffold-networks scaffold-trees cheminformatics murcko fragments molecules scaffolds hiers chemistry computational-chemistry

westpa / westpa
computational-chemistry,WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Organization: westpa
Home Page: https://westpa.github.io/westpa
computational-chemistry molecular-simulation