maffettone / xcaLinks
Crystallography Companion Agent
☆21Updated 3 years ago
Alternatives and similar repositories for xca
Users that are interested in xca are comparing it to the libraries listed below
Sorting:
- The Wren sits on its Roost in the Aviary.☆60Updated 2 months ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆35Updated 6 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Deep learning framework for atomistic image data☆34Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆150Updated 4 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆68Updated 2 months ago
- Machine Learning Interatomic Potential Predictions☆93Updated last year
- An ecosystem for digital reticular chemistry☆50Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆25Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 2 weeks ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated this week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆86Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆126Updated this week
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ☆21Updated 5 years ago
- MODNet: a framework for machine learning materials properties☆98Updated 5 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated 2 weeks ago
- Mirror of http://zeoplusplus.org/☆10Updated 7 years ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆92Updated 3 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- ☆33Updated 3 weeks ago