sparks-baird / CrabNetLinks
Predict materials properties using only the composition information!
☆17Updated 2 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
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 4 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 weeks ago
- A collection of files related to machine learning force fields☆21Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆15Updated 3 weeks ago
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated 2 weeks ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- ☆17Updated 5 months ago
- Quick tools for materials chemistry☆18Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- Random symmetric initialization of crystals☆22Updated 7 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 9 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆26Updated last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated this week
- DFT dataset and machine learning models for high entropy alloys☆15Updated last year