terencezl / ScriptsForVASP
Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and analysis.
☆13Updated 10 years ago
Alternatives and similar repositories for ScriptsForVASP:
Users that are interested in ScriptsForVASP are comparing it to the libraries listed below
- ☆18Updated 6 years ago
- Quick tools for materials chemistry☆17Updated 10 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 weeks 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
- A collection of command line utilities for manipulating VASP input / outpu☆25Updated 3 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Updated 9 years ago
- materials.sh☆10Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- ☆25Updated 3 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆16Updated 2 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆20Updated last year
- 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
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 9 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Scanning probe microscopy simulation tools based on CP2K☆14Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A code to compute the radial distribution function☆20Updated 6 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
- Crsytal simulation tools☆10Updated 3 weeks ago
- ☆36Updated 5 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year