Alternatives and similar repositories for torch-pme

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

• imagdau / aseMolec
  ☆26Updated last week
• BingqingCheng / cace
  ☆77Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆58Updated last week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆37Updated 4 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆38Updated 2 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/pdf?…
  ☆58Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated this week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 4 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 10 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆84Updated last week
• ChengUCB / les
  ☆18Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated 3 weeks ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆19Updated 9 months ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 4 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆78Updated this week
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆37Updated 2 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 6 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆15Updated 6 months ago
• balintmate / neural-thermodynamic-integration
  ☆11Updated 4 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆58Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago