Alternatives and similar repositories for pet

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

• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆43Updated last week
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆75Updated 4 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆92Updated 2 weeks ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆59Updated this week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆64Updated this week
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆46Updated this week
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆21Updated last year
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 4 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 10 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated 10 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆47Updated 9 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆82Updated 2 years ago
• atomicarchitects / phonax
  ☆21Updated last year
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆73Updated this week
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆33Updated last year
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 9 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 6 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆118Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated 2 weeks ago
• imagdau / aseMolec
  ☆30Updated 2 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆60Updated 3 weeks ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated last year
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆60Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 11 months ago
• ChengUCB / les
  ☆26Updated 3 weeks ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆71Updated 3 weeks ago