Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
☆20Feb 21, 2019Updated 7 years ago
Alternatives and similar repositories for VASP
Users that are interested in VASP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A simple walkthrough and template for NEB runs on VASP.☆19Jan 28, 2022Updated 4 years ago
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- A collection of scripts to interpret/organize VASP output files☆24Oct 13, 2016Updated 10 years ago
- Visualize vibrational modes from VASP calculations☆47Sep 29, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- A simple way to calculate Gibbs free energy from Vasp calculations☆63Mar 6, 2025Updated last year
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 10 months ago
- ☆23Apr 16, 2020Updated 6 years ago
- Practical guide on how to use VASP☆28Jul 14, 2020Updated 6 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated 2 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆45Sep 28, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆16Nov 15, 2023Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- The program supports VASP POSCAR format as input or output. Using Surfkit you can get an output POSCAR file of crystal slab, twisted b…☆13Dec 5, 2023Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆32Aug 5, 2020Updated 6 years ago
- A Python and Machine Learning methods implementation for Crystal Structure Prediction and Diffraction Study☆13Apr 1, 2025Updated last year
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆132Feb 22, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Sep 10, 2025Updated last year
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 7 months ago
- Converts (most) CIF files to VASP's POSCAR format☆23May 27, 2011Updated 15 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- A collection of tools for pre-processing, simulating, and post-processing vascular fluid-structure-interaction problems☆15Oct 14, 2026Updated 2 weeks ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆50Sep 16, 2025Updated last year
- An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.☆12Oct 22, 2026Updated last week
- Solvation model for the plane wave DFT code VASP.☆181Oct 1, 2025Updated last year
- A VASP calculation monitor. Written in Rust☆32Mar 30, 2026Updated 7 months ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆17Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- ☆17May 12, 2025Updated last year