maffettone / xca
Crystallography Companion Agent
☆22Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for xca
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- The Element Movers Distance for chemical composition similarity☆31Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆21Updated 5 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Deep learning framework for atomistic image data☆29Updated 2 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.☆34Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- The Wren sits on its Roost in the Aviary.☆48Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last month
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆38Updated 2 months ago
- ☆24Updated 11 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated last week
- scripts to load all data from ICSD, Materials Project, and OQMD☆50Updated 2 years ago
- A python library for calculating materials properties from the PES☆66Updated this week
- An ecosystem for digital reticular chemistry☆43Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 5 months ago
- ☆15Updated 7 years ago
- ☆25Updated last month
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆14Updated last year
- Representation Learning from Stoichiometry☆53Updated last year
- Crystal graph attention neural networks for materials prediction☆26Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- MatDeepLearn for DOS prediction☆21Updated 2 years ago
- A software for automating materials science computations☆30Updated 3 months ago
- Python interface for the zeo++ package☆9Updated 2 months ago