jcwang587 / xdatbusLinks
A Python package for enhancing VASP AIMD simulations and analysis
☆12Updated last month
Alternatives and similar repositories for xdatbus
Users that are interested in xdatbus are comparing it to the libraries listed below
Sorting:
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- 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
- 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
- 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
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Quick tools for materials chemistry☆17Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated 7 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- ☆20Updated last year
- ☆42Updated 7 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆15Updated last week
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last week
- ☆25Updated 5 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 4 months 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
- Vizualisation of Atomic Contributions to Phonon Modes☆12Updated 6 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- a workflow to do constant potential thermodynamic integration in VASP☆10Updated 5 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆18Updated last year
- zeo++ fork of the LSMO☆14Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 8 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated this week
- Tools for Phono(3)py power users.☆33Updated last year
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆27Updated 8 months ago
- Phonons from ML force fields☆20Updated last month