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
Alternatives and similar repositories for VaspCZ
Users that are interested in VaspCZ are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Useful scripts for VASP☆207Dec 28, 2021Updated 4 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 6 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- ☆135Feb 21, 2019Updated 7 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 5 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 python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 7 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆294Apr 27, 2026Updated 6 months ago
- ☆25May 7, 2026Updated 5 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- ☆19May 30, 2019Updated 7 years ago
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆18Jun 9, 2021Updated 5 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- POST code for second order elastic constant☆47Apr 14, 2020Updated 6 years ago
- 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.
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- band plot using python matplotlib☆187Oct 30, 2024Updated 2 years ago
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated 2 weeks ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆95Apr 3, 2025Updated last year
- some toolkits for VASP☆36Apr 30, 2021Updated 5 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- New ASE compliant Python interface to VASP☆157Oct 20, 2026Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Oct 23, 2026Updated last week
- A simple way to calculate Gibbs free energy from Vasp calculations☆63Mar 6, 2025Updated last year
- 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.
- 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
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 11 months ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆39Dec 26, 2021Updated 4 years ago
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 17, 2026Updated last week
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- Manipulating VASP files with Python.☆303May 15, 2026Updated 5 months ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆45Sep 28, 2024Updated 2 years 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.
- A book on modeling materials using VASP, ase and vasp☆467Oct 20, 2026Updated last week
- p4vasp, the VASP Visualization Tool☆159May 21, 2022Updated 4 years ago
- An updated version of the VASP2WANNIER90v2 interface☆111Sep 19, 2023Updated 3 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆69Aug 27, 2021Updated 5 years ago
- Fix lattice component(s) during relaxation in VASP☆148Nov 27, 2025Updated 11 months ago
- Add on-site SOC to Wannier Hamiltonian.☆18Mar 24, 2021Updated 5 years ago
- DFT post processing tools☆26Jul 24, 2024Updated 2 years ago