XDATCAR_toolkit- A tool for convert XDATCAR to PDB
☆63May 30, 2019Updated 7 years ago
Alternatives and similar repositories for XDATCAR_toolkit
Users that are interested in XDATCAR_toolkit 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☆205Dec 28, 2021Updated 4 years ago
- VASPKIT_manual markdown source!☆84May 29, 2019Updated 7 years ago
- Linear Response Method for Calculating U Values in VASP☆32Jul 24, 2025Updated 11 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- An introduction to DFT.☆14May 17, 2024Updated 2 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.
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 6 years ago
- Generate isosurface from density data☆14May 21, 2026Updated last month
- Deep eutectic solvent force field parameters (OPLS-DES)☆16Jul 28, 2022Updated 3 years ago
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆286Apr 27, 2026Updated 2 months 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,…☆66Aug 27, 2021Updated 4 years ago
- band plot using python matplotlib☆184Oct 30, 2024Updated 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☆128Feb 22, 2022Updated 4 years ago
- ☆12Feb 28, 2020Updated 6 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.
- Fix lattice component(s) during relaxation in VASP☆143Nov 27, 2025Updated 7 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 7 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 4 years ago
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 5 months ago
- to solve the aBR decomposition online for an unconventional material or obstructed atomic insulator (OAI). "Unconventional materials", Sc…☆13Jul 28, 2022Updated 3 years ago
- A Python library for electronic structure pre/post-processing☆215Jan 29, 2026Updated 5 months ago
- Embedding module for VASP and tools for its use.☆10Jul 1, 2026Updated last week
- 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.
- ☆17Aug 29, 2017Updated 8 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated 2 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 5 years ago
- ☆135Feb 21, 2019Updated 7 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆185Jan 7, 2026Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆84Jun 25, 2026Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆163May 25, 2026Updated last month
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 9 months ago
- ☆16Feb 27, 2020Updated 6 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Solvation model for the plane wave DFT code VASP.☆177Oct 1, 2025Updated 9 months ago
- ☆15Nov 13, 2022Updated 3 years ago