mir-group / pair_nequip

Related projects ⓘ

Alternatives and complementary repositories for pair_nequip

• imagdau / aseMolec
  ☆21Updated 7 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆31Updated this week
• ICAMS / python-ace
  ☆72Updated this week
• BingqingCheng / cace
  ☆48Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 2 months ago
• ICAMS / lammps-user-pace
  ☆27Updated 2 weeks ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆35Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆36Updated 3 weeks ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆47Updated this week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆47Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated this week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆46Updated 6 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆72Updated last month
• ACEsuit / mace-mp
  MACE-MP models
  ☆47Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• atomicarchitects / phonax
  ☆16Updated 8 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆31Updated 2 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆13Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆35Updated 2 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆71Updated 3 weeks ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆20Updated 3 months ago
• 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…
  ☆25Updated 3 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆19Updated 4 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆61Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆47Updated this week
• felixmusil / torch_nl
  ☆15Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago