Alternatives and similar repositories for JAX-ReaxFF

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

• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated last month
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆83Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 3 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 8 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆65Updated last week
• 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
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated this week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆59Updated 4 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 3 months ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 6 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 2 weeks 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
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆54Updated last week
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆35Updated 2 weeks ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆123Updated 3 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• BingqingCheng / cace
  ☆110Updated 2 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆45Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week