Alternatives and similar repositories for JAX-ReaxFF

Users that are interested in JAX-ReaxFF are comparing it to the libraries listed below

• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last month
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆62Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆109Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 7 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated last month
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 2 weeks ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆29Updated 5 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆51Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated last week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated this week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆56Updated 4 months ago
• libAtoms / GAP
  ☆44Updated 2 months ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆84Updated 5 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 3 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated this week
• leeping / nanoreactor
  Nanoreactor analysis codes (not yet released)
  ☆12Updated 2 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆45Updated this week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 5 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆132Updated this week
• ICAMS / lammps-user-pace
  ☆31Updated 10 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago