ncfrey / pytopomatLinks
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
☆28Updated 4 years ago
Alternatives and similar repositories for pytopomat
Users that are interested in pytopomat are comparing it to the libraries listed below
Sorting:
- Some ongoing projects in Zhu's group☆28Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- Band structure unfolding made easy!☆53Updated this week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Defect analysis modules for pymatgen☆49Updated this week
- ☆20Updated last year
- Tutorials for the sisl-TBtrans-TranSiesta suite☆43Updated 6 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 7 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆22Updated 4 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 weeks ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- Agent-based sequential learning software for materials discovery☆62Updated last year
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆12Updated 5 years ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- Some examples of using pymatgen code☆22Updated 8 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆37Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆31Updated 5 years ago
- ☆26Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆16Updated 6 years ago
- The Element Movers Distance for chemical composition similarity☆34Updated 2 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 7 months ago
- ☆18Updated 6 years ago