Manipulating VASP files with Python.
☆301May 15, 2026Updated 2 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☆448Jul 10, 2026Updated last week
- A Python library for electronic structure pre/post-processing☆215Jan 29, 2026Updated 5 months ago
- A collection of scripts to interpret/organize VASP output files☆24Oct 13, 2016Updated 9 years ago
- 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 5 years ago
- New ASE compliant Python interface to VASP☆155Jan 31, 2026Updated 5 months 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.
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆289Apr 27, 2026Updated 2 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☆57Aug 30, 2019Updated 6 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 3 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆185Jan 7, 2026Updated 6 months ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆458Oct 13, 2025Updated 9 months ago
- Useful scripts for VASP☆204Dec 28, 2021Updated 4 years ago
- ☆80Updated this week
- 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.
- Solvation model for the plane wave DFT code VASP.☆176Oct 1, 2025Updated 9 months ago
- General purpose tools for high-throughput catalysis☆104May 20, 2025Updated last year
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆264Jul 18, 2024Updated 2 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆143Apr 14, 2026Updated 3 months ago
- p4vasp, the VASP Visualization Tool☆157May 21, 2022Updated 4 years ago
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆334Jun 9, 2025Updated last year
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 6 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆166Apr 22, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆135May 26, 2026Updated last month
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆290Jun 1, 2026Updated last month
- Heavyweight plotting tools for ab initio calculations☆254Apr 9, 2026Updated 3 months ago
- Fermi surface generation, analysis and visualisation.☆102Jul 1, 2026Updated 2 weeks ago
- band plot using python matplotlib☆185Oct 30, 2024Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆191Jul 2, 2026Updated 2 weeks ago
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,929Updated this week
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆226Jul 3, 2026Updated 2 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆200Jul 9, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 5 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 3 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☆128Feb 22, 2022Updated 4 years ago
- Phonon code☆486Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆121Updated this week