Alternatives and similar repositories for flare_pp

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

• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆83Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated last week
• ICAMS / python-ace
  ☆101Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆56Updated last month
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆76Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆132Updated 3 weeks ago
• BingqingCheng / cace
  ☆118Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated this week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆77Updated 2 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated last week
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 5 months ago
• ICAMS / lammps-user-pace
  ☆31Updated 2 months ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆131Updated this week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆137Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆70Updated 2 weeks ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆92Updated last week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆70Updated last year
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆82Updated last month
• libAtoms / GAP
  ☆44Updated 2 weeks ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆70Updated 8 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆74Updated last year
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆78Updated this week
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆52Updated 3 weeks ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month