Alternatives and similar repositories for mlff

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

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆154Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆107Updated 2 weeks ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆74Updated 3 months ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 9 months ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 4 months ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆59Updated 5 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆80Updated 2 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated 2 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆178Updated 5 months ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆42Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated last week
• balintmate / neural-thermodynamic-integration
  ☆11Updated 5 months ago
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆32Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 10 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 7 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• BingqingCheng / cace
  ☆88Updated last week
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆116Updated this week
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆93Updated 5 months ago
• molmod / psiflow
  scalable molecular simulation
  ☆137Updated last month
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 2 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated 2 weeks ago
• PASSIONLab / OpenEquivariance
  OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
  ☆80Updated 2 weeks ago
• imagdau / aseMolec
  ☆28Updated 2 weeks ago