Alternatives and similar repositories for OAReactDiff

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

• isayevlab / AIMNet2
  ☆139Updated 9 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆104Updated last week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆111Updated this week
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆43Updated last week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated last week
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆84Updated 4 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆58Updated last month
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 7 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• GTML-LAB / Equitorch
  ☆19Updated 3 weeks ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆101Updated last month
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆93Updated last week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆76Updated 3 years ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆110Updated 5 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆140Updated 3 weeks ago
• bytedance / byteff
  byteff source code
  ☆68Updated 3 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 7 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆151Updated 2 months ago
• WanyuGroup / AI-for-Crystal-Materials
  AI for crystal materials
  ☆56Updated 3 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆37Updated 4 months ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆35Updated 2 weeks ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆64Updated 4 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆172Updated 4 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆73Updated last month
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆56Updated 8 months ago