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
  ☆48Updated last year
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆57Updated 3 months ago
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆35Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆74Updated 3 years ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆91Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆34Updated 4 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆33Updated 5 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆58Updated 2 weeks ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆48Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆38Updated last year
• mariogeiger / nequip-jax
  ☆23Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆39Updated last year
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆41Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆77Updated 2 years ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆33Updated 3 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆103Updated last week
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆56Updated 7 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆72Updated last month
• imagdau / aseMolec
  ☆25Updated last week
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆18Updated 9 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆45Updated last week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• 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
• valence-labs / mess
  MESS: Modern Electronic Structure Simulations
  ☆30Updated 2 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆82Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆56Updated last week
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 7 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 8 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆32Updated 6 months ago