jparkhill / TensorMol

Related projects: ⓘ

• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆220Updated 6 months ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆396Updated last month
• aiqm / torchani
  Accurate Neural Network Potential on PyTorch
  ☆459Updated 2 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆309Updated this week
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆250Updated last month
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆584Updated this week
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆214Updated 6 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆235Updated 3 weeks ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆160Updated 11 months ago
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆255Updated 2 weeks ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆549Updated 6 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆168Updated this week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆245Updated last week
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆249Updated last month
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆213Updated 4 years ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆333Updated 8 months ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆96Updated 2 years ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆383Updated 2 weeks ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆201Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆186Updated 3 months ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆289Updated 3 years ago
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆173Updated 5 years ago
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆498Updated last year
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆324Updated this week
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆254Updated last year
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆568Updated last week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆286Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆198Updated last week
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆179Updated 9 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆177Updated last year