Alternatives and similar repositories for OpenQDC:

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

• Exscientia / physicsml
  A package for all physics based/related models
  ☆49Updated 7 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆91Updated this week
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆101Updated last month
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 5 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated last year
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated 11 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated 3 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆33Updated last week
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆40Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 3 weeks ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆69Updated this week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆80Updated 2 months ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆27Updated 9 months ago
• Psivant / stormm
  ☆42Updated 3 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆46Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆103Updated 5 years ago