drinwater / Nudged-Elastic-Band-TutorialLinks
A simple walkthrough and template for NEB runs on VASP.
☆16Updated 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☆13Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- 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 month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 7 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 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…☆21Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆28Updated 9 months 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 set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆15Updated last week
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆20Updated last year
- ☆17Updated 4 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last week
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- Script to generate distorted perovskite structures☆12Updated 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
- ☆26Updated 5 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 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 5 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A tool for plotting phonon dispersion curves and phonon density of states.☆12Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A code to compute the radial distribution function☆20Updated 6 years ago