Manipulating VASP files with Python.
☆302May 15, 2026Updated 4 months ago
Alternatives and similar repositories for VASPy
Users that are interested in VASPy 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 book on modeling materials using VASP, ase and vasp☆464Sep 18, 2026Updated 3 weeks ago
- A collection of scripts to interpret/organize VASP output files☆24Oct 13, 2016Updated 9 years ago
- A Python library for electronic structure pre/post-processing☆224Updated this week
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具☆76Sep 18, 2020Updated 6 years ago
- New ASE compliant Python interface to VASP☆157Jan 31, 2026Updated 8 months 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.
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆293Apr 27, 2026Updated 5 months ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated last year
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 7 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 6 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆189Jan 7, 2026Updated 9 months ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆468Oct 13, 2025Updated 11 months ago
- Useful scripts for VASP☆207Dec 28, 2021Updated 4 years ago
- ☆83Oct 2, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Solvation model for the plane wave DFT code VASP.☆179Oct 1, 2025Updated last year
- General purpose tools for high-throughput catalysis☆106May 20, 2025Updated last year
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆265Jul 18, 2024Updated 2 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆143Jul 22, 2026Updated 2 months ago
- p4vasp, the VASP Visualization Tool☆159May 21, 2022Updated 4 years ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆339Jun 9, 2025Updated last year
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 8 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆167Sep 25, 2026Updated 2 weeks 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.
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆137May 26, 2026Updated 4 months ago
- Heavyweight plotting tools for ab initio calculations☆260Sep 3, 2026Updated last month
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆290Jun 1, 2026Updated 4 months ago
- Fermi surface generation, analysis and visualisation.☆102Oct 1, 2026Updated last week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆193Sep 29, 2026Updated last week
- band plot using python matplotlib☆187Oct 30, 2024Updated last year
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,988Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆207Sep 30, 2026Updated last week
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆228Updated this week
- 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.
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 8 months ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years ago
- 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☆131Feb 22, 2022Updated 4 years ago
- Phonon code☆502Oct 2, 2026Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆126Updated this week