Luthaf / vesinLinks
Compute neighbor lists for atomistic systems
☆70Updated this week
Alternatives and similar repositories for vesin
Users that are interested in vesin are comparing it to the libraries listed below
Sorting:
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 3 weeks ago
- Computing representations for atomistic machine learning☆74Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆67Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated this week
- ☆40Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- python workflow toolkit☆43Updated 3 weeks ago
- ☆21Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Atomistic machine learning models you can use everywhere for everything☆32Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- ☆19Updated 2 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆48Updated this week
- ☆32Updated 3 months ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- MACE_Osaka24 models☆24Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆91Updated this week
- Active Learning for Machine Learning Potentials☆63Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- MESS: Modern Electronic Structure Simulations☆43Updated 3 months ago
- ☆23Updated 2 years ago
- ☆113Updated this week
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 4 years ago