sparks-baird / CrabNetLinks
Predict materials properties using only the composition information!
☆17Updated 6 months ago
Alternatives and similar repositories for CrabNet
Users that are interested in CrabNet are comparing it to the libraries listed below
Sorting:
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years 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
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated 2 years ago
- ☆26Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 8 months ago
- DFT dataset and machine learning models for high entropy alloys☆20Updated last year
- ☆17Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated last month
- A software for automating materials science computations☆34Updated 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…☆20Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 3 weeks ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Quick tools for materials chemistry☆19Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated last month