Alternatives and similar repositories for torch-pme

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

• BingqingCheng / cace
  ☆82Updated 3 weeks ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆61Updated 2 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆45Updated 3 weeks ago
• imagdau / aseMolec
  ☆26Updated last month
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆97Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆85Updated this week
• 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 9 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆29Updated 3 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• ChengUCB / les
  ☆21Updated 2 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆108Updated 8 months ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆37Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• ICAMS / python-ace
  ☆87Updated 7 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 6 months ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 5 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 11 months ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆15Updated 6 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆39Updated this week
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 5 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated last month