mariogeiger / allegro-jax

Related projects ⓘ

Alternatives and complementary repositories for allegro-jax

• mariogeiger / nequip-jax
  ☆18Updated last year
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆62Updated last year
• nickjbrowning / cuda_mace
  CUDA implementations of MACE models
  ☆10Updated 4 months ago
• valence-labs / mess
  MESS: Modern Electronic Structure Simulations
  ☆20Updated last month
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 2 years ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆33Updated last year
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆25Updated last week
• felixmusil / torch_nl
  ☆15Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆13Updated 3 months ago
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 2 years ago
• risi-kondor / GElib
  C++/CUDA library for SO(3) equivariant operations
  ☆19Updated last month
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 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.
  ☆17Updated 2 years ago
• graphcore-research / mess
  MESS: Modern Electronic Structure Simulations
  ☆17Updated 2 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆24Updated 7 months ago
• ASK-Berkeley / StABlE-Training
  A repo to finetune NNIPs by training on observables
  ☆13Updated 7 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆21Updated 2 months ago
• lab-cosmo / sparse_accumulation
  ☆11Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆22Updated last year
• mir-group / pair_nequip
  ☆41Updated 5 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆15Updated 5 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆43Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆46Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
  ☆47Updated this week
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆36Updated 3 weeks ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆13Updated 3 weeks ago