Alternatives and similar repositories for mlff

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

• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆102Updated 3 weeks ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆155Updated 2 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆74Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆61Updated 6 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• molmod / psiflow
  scalable molecular simulation
  ☆137Updated last month
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 9 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆57Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆48Updated last month
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆42Updated 2 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆179Updated 6 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• mariogeiger / nequip-jax
  ☆23Updated last year
• imagdau / aseMolec
  ☆28Updated last month
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆36Updated this week
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 5 months ago
• BingqingCheng / cace
  ☆89Updated last month
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆154Updated last week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 11 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆119Updated 3 weeks ago
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆91Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 10 months ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated 2 months ago
• Radical-AI / torch-sim
  Torch-native, batchable, atomistic simulations.
  ☆261Updated 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
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆58Updated last week