Alternatives and similar repositories for OAReactDiff:

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

• isayevlab / AIMNet2
  ☆129Updated 7 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆103Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆165Updated 3 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆88Updated last week
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆103Updated 5 years ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆32Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆71Updated this week
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆172Updated 8 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 5 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆75Updated 11 months ago
• bytedance / byteff
  byteff source code
  ☆64Updated last month
• GTML-LAB / Equitorch
  ☆17Updated 4 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆57Updated 5 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆63Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆94Updated 9 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆59Updated 3 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 2 weeks ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆56Updated 5 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 5 months ago
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆75Updated 8 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 2 years ago
• 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
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆38Updated 4 months ago
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆112Updated 8 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated this week
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆168Updated last month