WMD-group / polytype
A set of tools and structures for modelling perovskite polytypes
☆11Updated last year
Related projects ⓘ
Alternatives and complementary repositories for polytype
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 2 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated last month
- ☆20Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 10 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 11 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated 3 weeks 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 8 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated last month
- Random symmetric initialization of crystals☆19Updated 6 years ago
- A code to compute the radial distribution function☆19Updated 5 years ago
- Defect analysis modules for pymatgen☆41Updated this week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- Some ongoing projects in Zhu's group☆26Updated 7 months ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆15Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆25Updated last year
- Band structure unfolding made easy!☆43Updated this week
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- Phonons from ML force fields☆17Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- Band alignment plotting tool☆23Updated 6 months ago
- ☆14Updated 2 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆11Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week