rjacobs914 / VASP-Tools
A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP package
☆16Updated 7 years ago
Alternatives and similar repositories for VASP-Tools:
Users that are interested in VASP-Tools are comparing it to the libraries listed below
- Tools for Phono(3)py power users.☆33Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 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…☆21Updated last year
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- 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.☆33Updated 2 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆18Updated 6 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- ☆11Updated 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
- ☆19Updated 4 months ago
- ☆20Updated last year
- Script to generate distorted perovskite structures☆11Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆19Updated 5 years ago
- quick analysis of vasp calculation☆35Updated 10 months ago
- Calculate 3rd order elastic constant.☆13Updated last month
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆25Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆25Updated 3 months ago
- Interfacial Phonon code☆26Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 weeks ago
- DFT post processing tools☆24Updated 9 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆10Updated 5 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
- cif2cell compatible with Python 3+☆11Updated 2 years ago