Alternatives and similar repositories for EScAIP:

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

• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆33Updated 4 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 2 years ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆46Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated 2 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆85Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆40Updated this week
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 7 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆45Updated 7 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 3 weeks 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
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆56Updated 2 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆91Updated this week
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆72Updated this week
• zmyybc / AlphaNet
  A Local Frame-based Atomistic Potential
  ☆23Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆43Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆45Updated 2 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆36Updated 10 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆40Updated last month
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆32Updated 2 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 5 months ago
• imagdau / aseMolec
  ☆25Updated last year
• PASSIONLab / OpenEquivariance
  OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.
  ☆49Updated this week
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆56Updated 6 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆52Updated 2 weeks ago