jcwang587 / xdatbus
A Python package for enhancing VASP AIMD simulations and analysis
☆12Updated this week
Alternatives and similar repositories for xdatbus:
Users that are interested in xdatbus are comparing it to the libraries listed below
- 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 year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years 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 last year
- ☆36Updated 5 months ago
- ☆25Updated 2 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- Practical guide on how to use VASP☆19Updated 4 years ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.☆16Updated 4 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- Tools for Phono(3)py power users.☆32Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Script to generate distorted perovskite structures☆10Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆24Updated 11 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
- ☆20Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated 2 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆27Updated 2 months ago
- Some ongoing projects in Zhu's group☆27Updated 11 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year