Alternatives and similar repositories for TensorMol

Users that are interested in TensorMol are comparing it to the libraries listed below

• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆437Updated 6 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆344Updated this week
• aiqm / torchani
  Accurate Neural Network Potential on PyTorch
  ☆498Updated 8 months ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆263Updated 7 months ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆280Updated 2 weeks ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆97Updated 2 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆192Updated this week
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆249Updated 6 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆257Updated 3 months ago
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆179Updated 6 years ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆227Updated last week
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆644Updated 5 months ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆369Updated last year
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆142Updated this week
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated last week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆229Updated 5 years ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆192Updated this week
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆168Updated last month
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆321Updated 4 years ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆366Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆203Updated last year
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆427Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆199Updated 4 months ago
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆534Updated 2 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆307Updated last week
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated 3 weeks ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆649Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆239Updated last week