Alternatives and similar repositories for XPOT:

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

• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated this week
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆14Updated 2 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆31Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆33Updated this week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆40Updated 2 months ago
• atomicarchitects / phonax
  ☆19Updated 11 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated last week
• janosh / ffonons
  Phonons from ML force fields
  ☆17Updated last month
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆25Updated 9 months ago
• ulissigroup / charge-density-models
  ☆11Updated last year
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆15Updated 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…
  ☆27Updated 3 years ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆21Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆36Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆17Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆39Updated 2 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆49Updated 9 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated last month
• mtap-research / CoRE-MOF-Tools
  ☆13Updated this week
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆42Updated this week
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆66Updated this week
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• imagdau / aseMolec
  ☆24Updated 10 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 6 months ago
• zincware / rdkit2ase
  ☆10Updated last week
• LonxunQuantum / PWMLFF
  ☆16Updated this week