Alternatives and similar repositories for pair_nequip

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

• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 2 weeks ago
• 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
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated this week
• BingqingCheng / cace
  ☆109Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆45Updated 2 weeks ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 6 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆39Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last month
• imagdau / aseMolec
  ☆32Updated 2 months ago
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆50Updated this week
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• libAtoms / GAP
  ☆44Updated 2 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆68Updated last week
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 4 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated 2 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆81Updated 3 years ago
• ICAMS / lammps-user-pace
  ☆31Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆122Updated 3 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• BIG-MAP / graph2mat
  graph2mat: Graph to matrix conversion
  ☆18Updated 2 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• ChengUCB / les
  ☆33Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆72Updated last year