anhender / mse_ML_datasets
☆15Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for mse_ML_datasets
- ☆24Updated 11 months ago
- The Element Movers Distance for chemical composition similarity☆31Updated 2 weeks ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆38Updated 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
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- Reference implementation in python for Citrination api☆14Updated 3 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆33Updated this week
- 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
- ☆12Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆34Updated this week
- Python Package for electrochemical analysis☆18Updated last month
- Moment Invariants Local Atomic Descriptor☆30Updated 2 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 3 years ago
- ☆21Updated 2 years ago
- An ecosystem for digital reticular chemistry☆43Updated 2 months ago
- Codebase to drive the Perovskite Automated Spin Coat Assembly Line (PASCAL) in the Fenning research group.☆15Updated 3 weeks ago
- Agent-based sequential learning software for materials discovery☆59Updated 9 months ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- A package for density functional approximation using machine learning.☆23Updated 4 years ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆21Updated last month
- Distributed representations of atoms, inspired by the Skip-gram model☆24Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 5 months ago
- Inorganic Reaction Prediction☆12Updated 3 months ago
- Generative deep learning model for inorganic materials☆15Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last month
- ☆20Updated this week
- 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
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆16Updated 5 months ago