Alternatives and similar repositories for torchani

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

• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆250Updated 6 years ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆647Updated 5 months ago
• jparkhill / TensorMol
  Tensorflow + Molecules = TensorMol
  ☆275Updated 4 years ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆272Updated 5 months ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆855Updated last week
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆535Updated 2 years ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆438Updated 6 months ago
• 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
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆348Updated this week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆260Updated last week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆282Updated last month
• pschwllr / MolecularTransformer
  ☆379Updated 3 years ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆200Updated 4 months ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆239Updated 3 weeks ago
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆329Updated last month
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆181Updated 6 years ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆266Updated 7 months ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆654Updated this week
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆98Updated 2 years ago
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆748Updated this week
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆427Updated 2 weeks ago
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆410Updated last week
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆326Updated last year
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆269Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆310Updated this week
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆771Updated last month
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆220Updated 4 years ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆417Updated last month