A collection of command line utilities for manipulating VASP input / outpu
☆25Mar 4, 2022Updated 4 years ago
Alternatives and similar repositories for VASP-Utilities
Users that are interested in VASP-Utilities are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- Calculate the planar averaged electrostatic potential for the density functional theory code VASP (Version 5 compatible)☆20Sep 10, 2017Updated 9 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 7 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.
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 8 months ago
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 7 years ago
- Software to study polarization and topological properties of crystalline solids☆31Oct 17, 2026Updated 2 weeks ago
- Some VASP scripts☆12Oct 9, 2012Updated 14 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆23Nov 15, 2015Updated 10 years 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
- Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calc…☆12Jan 22, 2024Updated 2 years ago
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated last month
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.☆13Apr 24, 2012Updated 14 years ago
- A wrapper for many computational codes of thermal conductivity☆27Jul 6, 2022Updated 4 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- Thermodynamic Phase Diagram Generator☆61Mar 5, 2022Updated 4 years ago
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated 3 weeks ago
- elastic_vasp is a VASP-based Python tool that generates strained structures and extracts elastic constants from strain-energy calculati…☆15Apr 14, 2026Updated 6 months ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Manipulating VASP files with Python.☆303May 15, 2026Updated 5 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 9 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Menagerie of generative AI models for materials design☆15Nov 11, 2025Updated 11 months ago
- ☆26Jul 8, 2023Updated 3 years ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- A python package of utils for DFT, Tight binding, etc.☆16Nov 21, 2025Updated 11 months ago
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- 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.
- Calculate parity of a k point using WAVECAR☆11Oct 10, 2019Updated 7 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆31Jan 4, 2026Updated 9 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Julia codes to play with Phonons☆25Nov 7, 2018Updated 7 years ago