Alternatives and similar repositories for torch-pme

Users that are interested in torch-pme are comparing it to the libraries listed below

• BingqingCheng / cace
  ☆88Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆86Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆65Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated 3 weeks ago
• imagdau / aseMolec
  ☆28Updated 2 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 10 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆60Updated 3 weeks ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆57Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 2 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 7 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated last year
• ICAMS / python-ace
  ☆89Updated 8 months ago
• ChengUCB / les
  ☆23Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆39Updated 3 weeks ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆88Updated last month
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆29Updated 4 months ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆54Updated last week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆71Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆43Updated last month
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆98Updated this week