metatensor / metatomicLinks
Atomistic machine learning models you can use everywhere for everything
☆15Updated last week
Alternatives and similar repositories for metatomic
Users that are interested in metatomic are comparing it to the libraries listed below
Sorting:
- ☆18Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- Compute neighbor lists for atomistic systems☆53Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/pdf?…☆58Updated this week
- A fully featured ASE calculator for xTB☆18Updated 8 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆20Updated 6 months ago
- ☆25Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 4 months ago
- Tools for machine learnt interatomic potentials☆29Updated this week
- ☆15Updated 3 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 4 months ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 7 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆11Updated 3 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 6 months ago
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- dataset augmentation for atomistic machine learning☆15Updated last week
- python workflow toolkit☆39Updated 4 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- ☆12Updated 5 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Updated 11 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 10 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago
- ☆21Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year