Alternatives and similar repositories for aseMolec

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

• BingqingCheng / cace
  ☆89Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆57Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 11 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆93Updated last week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆66Updated 2 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆102Updated 3 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated last month
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆39Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 10 months ago
• ChengUCB / les
  ☆24Updated 2 weeks ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated last year
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆62Updated 2 weeks ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆29Updated 4 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆36Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated 2 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆48Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆58Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆15Updated 3 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆112Updated this week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 8 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆30Updated last month
• cc-ats / mlp_tutorial
  ☆29Updated last year