Alternatives and similar repositories for MDSuite:

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

• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated last month
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆71Updated this week
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated last week
• molmod / yaff
  Yaff is yet another force-field code
  ☆34Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆35Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆72Updated 3 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆49Updated 2 weeks ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆34Updated 3 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
  ☆51Updated 10 months ago
• imagdau / aseMolec
  ☆24Updated 11 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 7 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 6 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆43Updated last week
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆38Updated this week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆64Updated 5 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆50Updated last week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆66Updated 3 weeks ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 6 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated last week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated last month
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 5 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆17Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year