janosh / thermoLinks
Data-driven risk-conscious thermoelectric materials discovery
☆16Updated last week
Alternatives and similar repositories for thermo
Users that are interested in thermo are comparing it to the libraries listed below
Sorting:
- Random symmetric initialization of crystals☆22Updated 7 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆25Updated 5 months ago
- ☆26Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 2 weeks ago
- ☆23Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated 2 weeks ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆65Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- The Wren sits on its Roost in the Aviary.☆58Updated last week
- high dimensional neural network potential☆22Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- ☆67Updated 2 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 3 weeks ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated 11 months ago