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
Sorting:
- 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
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆11Updated 6 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Interfacial Phonon code☆26Updated 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
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 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
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Script to generate distorted perovskite structures☆11Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- ☆19Updated 4 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
- quick analysis of vasp calculation☆35Updated 11 months ago
- TDEP Tutorials☆29Updated last month
- DFT post processing tools☆24Updated 9 months ago
- Calculate 3rd order elastic constant.☆13Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- 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
- ☆25Updated 4 months ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago