drinwater / Nudged-Elastic-Band-TutorialLinks
A simple walkthrough and template for NEB runs on VASP.
☆18Updated 3 years ago
Alternatives and similar repositories for Nudged-Elastic-Band-Tutorial
Users that are interested in Nudged-Elastic-Band-Tutorial are comparing it to the libraries listed below
Sorting:
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 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
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Python package to analyse the structural dynamics of perovskites☆48Updated 4 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 3 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆20Updated 5 years ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆19Updated 4 years ago
- ☆22Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated this week
- Some ongoing projects in Zhu's group☆28Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 10 months ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- ☆45Updated 7 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Updated last year
- ☆32Updated 3 months ago
- Band alignment plotting tool☆26Updated 8 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 6 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