metatensor / metatrainLinks
Training and evaluating machine learning models for atomistic systems.
☆38Updated this week
Alternatives and similar repositories for metatrain
Users that are interested in metatrain are comparing it to the libraries listed below
Sorting:
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆58Updated last week
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆45Updated last week
- Computing representations for atomistic machine learning☆73Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆28Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- ⚛ download and manipulate atomistic datasets☆46Updated 8 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- dataset augmentation for atomistic machine learning☆20Updated last month
- python workflow toolkit☆42Updated last week
- ☆24Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- Moment Invariants Local Atomic Descriptor☆32Updated last year
- MACE_Osaka24 models☆17Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- ☆28Updated last month
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 4 years ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆45Updated last month
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Atomistic machine learning models you can use everywhere for everything☆18Updated this week
- Tight Binding Machine Learning Toolkit☆40Updated this week
- ☆26Updated 9 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago