metatensor / featomicLinks
Computing representations for atomistic machine learning
☆71Updated 2 weeks ago
Alternatives and similar repositories for featomic
Users that are interested in featomic are comparing it to the libraries listed below
Sorting:
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- Compute neighbor lists for atomistic systems☆53Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆77Updated last week
- python workflow toolkit☆40Updated 4 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated last week
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 2 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 6 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆42Updated this week
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- A foundational potential energy dataset for materials☆37Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆87Updated this week
- MESS: Modern Electronic Structure Simulations☆31Updated 2 months ago
- ☆23Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- ☆26Updated 2 weeks ago
- ☆18Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆35Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- MLP training for molecular systems☆49Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆81Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 4 months ago