hello-arun / tutorials
Tutorials of codes such as VASP, Quantum Espresso and Lammps
☆13Updated last month
Alternatives and similar repositories for tutorials:
Users that are interested in tutorials are comparing it to the libraries listed below
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 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
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 6 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- Tools for Phono(3)py power users.☆32Updated last year
- 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
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- ☆11Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Script to generate distorted perovskite structures☆10Updated last year
- ☆25Updated 2 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆10Updated 4 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- TDEP Tutorials☆25Updated 3 months ago
- ☆20Updated last year
- ☆18Updated 3 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- Interfacial Phonon code☆26Updated 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）☆12Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 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…☆15Updated 7 years ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- Calculate 3rd order elastic constant.☆13Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated 2 months ago