WMD-group / polytypeLinks
A set of tools and structures for modelling perovskite polytypes
☆12Updated 2 years ago
Alternatives and similar repositories for polytype
Users that are interested in polytype are comparing it to the libraries listed below
Sorting:
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years 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）☆13Updated 4 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- VASP Integrated Supporting Environment☆24Updated 3 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆22Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆26Updated 8 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Band alignment plotting tool☆26Updated 5 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 10 months ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- Quick tools for materials chemistry☆19Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 2 months ago