Alternatives and similar repositories for jax-dimenet:

Users that are interested in jax-dimenet are comparing it to the libraries listed below

• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• mariogeiger / nequip-jax
  ☆22Updated last year
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆41Updated 3 weeks ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆45Updated last year
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 2 years ago
• mariogeiger / allegro-jax
  ☆21Updated 10 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆69Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆35Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆45Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆68Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆40Updated 6 months ago
• valence-labs / mess
  MESS: Modern Electronic Structure Simulations
  ☆25Updated 4 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆13Updated 2 years ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆32Updated last week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆36Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆32Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆32Updated 2 weeks ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆35Updated 8 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆17Updated last month
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆22Updated last month
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆78Updated last week
• ilyes319 / mfn
  ☆12Updated 9 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆31Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated last month
• imagdau / aseMolec
  ☆24Updated 9 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆69Updated last year