A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP package
☆17Feb 5, 2018Updated 8 years ago
Alternatives and similar repositories for VASP-Tools
Users that are interested in VASP-Tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 10 months ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Feb 28, 2020Updated 6 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…☆28May 25, 2023Updated 3 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated 2 years ago
- A physics computational framework for python and ipython☆39Jul 11, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Visualize vibrational modes from VASP calculations☆47Sep 29, 2026Updated last week
- ☆19May 30, 2019Updated 7 years ago
- Manager for first-principles calculations☆19Sep 7, 2026Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 6 months ago
- ☆62Jul 19, 2022Updated 4 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- ☆49Jul 6, 2018Updated 8 years ago
- The Materials Project Workshop Curriculum☆122Mar 1, 2023Updated 3 years ago
- elastic_vasp is a VASP-based Python tool that generates strained structures and extracts elastic constants from strain-energy calculati…☆15Apr 14, 2026Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Tutorial notebook for symmetry features in ASE☆27Nov 21, 2019Updated 6 years ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆17Updated this week
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- VASPKIT_manual markdown source!☆85May 29, 2019Updated 7 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated 2 months ago
- band plot using python matplotlib☆187Oct 30, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆52Jun 15, 2020Updated 6 years ago
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Oct 6, 2026Updated last week
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 6 months ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago