janosh / thermo
Data-driven risk-conscious thermoelectric materials discovery
☆12Updated 3 weeks ago
Related projects: ⓘ
- ☆20Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated 10 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated last year
- ☆24Updated 10 months ago
- Random symmetric initialization of crystals☆18Updated 6 years ago
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆25Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆12Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 2 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆21Updated this week
- Defect analysis modules for pymatgen☆38Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆21Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 2 weeks ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆15Updated 3 months ago
- ☆14Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆31Updated 2 months ago
- high dimensional neural network potential☆19Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆18Updated 5 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆21Updated last year
- A computational framework to automate point defect calculations☆35Updated 6 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆17Updated 4 years ago
- Band structure unfolding made easy!☆42Updated 3 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆23Updated 8 months ago
- Tutorial exercises for the OPTIMADE API☆14Updated 11 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆16Updated last year