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:
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 3 weeks ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 5 years ago
- ☆18Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆69Updated 2 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- ☆22Updated 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…☆17Updated 7 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 3 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 3 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated 11 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 10 months ago
- ☆31Updated 2 weeks ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Updated last month
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆30Updated last year
- LAMMPS plugin for AiiDA☆25Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month