WMD-group / polytype
A set of tools and structures for modelling perovskite polytypes
☆12Updated last year
Alternatives and similar repositories for polytype
Users that are interested in polytype are comparing it to the libraries listed below
Sorting:
- 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 weeks ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 7 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆11Updated 6 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Quick tools for materials chemistry☆17Updated 11 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆20Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 3 months ago
- A simple walkthrough and template for NEB runs on VASP.☆16Updated 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
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated this week
- 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
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆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…☆21Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆19Updated 4 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 4 months ago
- Band alignment plotting tool☆24Updated last month
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆13Updated 3 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Phonons from ML force fields☆20Updated last month
- LAMMPS plugin for AiiDA☆24Updated this week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆11Updated 2 years ago