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:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 7 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 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
- ☆22Updated 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 last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- Quick tools for materials chemistry☆19Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- Utility scripts and programs for VASP calculations☆19Updated 2 weeks ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆15Updated 5 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 8 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago