maffettone / xca
Crystallography Companion Agent
☆21Updated 2 years ago
Alternatives and similar repositories for xca:
Users that are interested in xca are comparing it to the libraries listed below
- Deep learning framework for atomistic image data☆35Updated 2 months ago
- The Element Movers Distance for chemical composition similarity☆34Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated last month
- Active Learning for Machine Learning Potentials☆54Updated 11 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 3 weeks ago
- ☆32Updated 6 months ago
- Representation Learning from Stoichiometry