janosh / thermoLinks
Data-driven risk-conscious thermoelectric materials discovery
☆17Updated last month
Alternatives and similar repositories for thermo
Users that are interested in thermo are comparing it to the libraries listed below
Sorting:
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- ☆15Updated 2 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- ☆22Updated 2 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆21Updated last year
- ☆26Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- MatDeepLearn for DOS prediction☆25Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…☆22Updated 2 years ago
- Inverse Design of Materials by Multi-objective Differential Evolution☆50Updated 6 years ago
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 8 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆72Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Deep learning framework for atomistic image data☆34Updated 3 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆44Updated 3 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆59Updated 4 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Source code for generating materials with 20 space groups using PGCGM☆34Updated 3 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆20Updated 7 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated last month
- ☆11Updated 8 years ago