XDATCAR_toolkit- A tool for convert XDATCAR to PDB
☆65May 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☆207Dec 28, 2021Updated 4 years ago
- VASPKIT_manual markdown source!☆85May 29, 2019Updated 7 years ago
- An introduction to DFT.☆15May 17, 2024Updated 2 years ago
- Linear Response Method for Calculating U Values in VASP☆35Jul 24, 2025Updated last year
- Computational experiments using SMACT for materials design☆11Jul 3, 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.
- Generate isosurface from density data☆15Aug 25, 2026Updated last week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated last year
- Deep eutectic solvent force field parameters (OPLS-DES)☆17Jul 28, 2022Updated 4 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆291Apr 27, 2026Updated 4 months ago
- band plot using python matplotlib☆187Oct 30, 2024Updated last year
- 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
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 9 months ago
- Fix lattice component(s) during relaxation in VASP☆145Nov 27, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- 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☆129Feb 22, 2022Updated 4 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated 2 months ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A Python library for electronic structure pre/post-processing☆224Jan 29, 2026Updated 7 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 7 months ago
- to solve the aBR decomposition online for an unconventional material or obstructed atomic insulator (OAI). "Unconventional materials", Sc…☆13Jul 28, 2022Updated 4 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated 2 years ago
- 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.
- ☆17Aug 29, 2017Updated 9 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
- A Python package for manipulating atomistic data of software in computational science☆254Updated this week
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- ☆135Feb 21, 2019Updated 7 years ago
- ☆16Feb 27, 2020Updated 6 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆189Jan 7, 2026Updated 8 months 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.
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆39May 19, 2026Updated 3 months ago
- Machine Learning for Catalysis☆20May 25, 2023Updated 3 years ago
- Building tight-binding model for generic twisted graphene☆13Aug 30, 2021Updated 5 years ago
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Electronic transport properties from first-principles calculations☆163Aug 31, 2026Updated last week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago