Alternatives and similar repositories for lmkan

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

• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆114Updated this week
• balintmate / neural-thermodynamic-integration
  ☆12Updated 9 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated last month
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆43Updated 2 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆64Updated 3 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆68Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 10 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated this week
• BIG-MAP / graph2mat
  graph2mat: Graph to matrix conversion
  ☆17Updated last month
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆106Updated this week
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆19Updated last week
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆127Updated 5 months ago
• imagdau / aseMolec
  ☆31Updated 2 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆78Updated last week
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆56Updated 2 months ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆65Updated last week
• 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).
  ☆115Updated 3 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• mariogeiger / nequip-jax
  ☆23Updated 2 years ago
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆29Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆58Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆22Updated 3 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆22Updated 4 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• lab-cosmo / pet-mad
  A universal interatomic potential for advanced materials modeling
  ☆76Updated 3 weeks ago
• ASK-Berkeley / StABlE-Training
  [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
  ☆14Updated last week
• molmod / psiflow
  scalable molecular simulation
  ☆138Updated last month
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆21Updated 11 months ago