kumagai-group/pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Language: Python - Size: 24 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 57 - Forks: 22

kumagai-group/vise

VASP Integrated Supporting Environment

Language: Python - Size: 27.8 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 23 - Forks: 11

TheCatOfHs/sccop

Symmetry crystal combinatorial optimization program for crystal prediction.

Language: Python - Size: 371 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 15 - Forks: 3

Trebonius91/utils4VASP

Utility scripts and programs for VASP calculations

Language: Fortran - Size: 375 KB - Last synced at: about 6 hours ago - Pushed at: about 7 hours ago - Stars: 9 - Forks: 3

sreeharshab/scalar_codes

Codes for automating standard VASP and VASP-related calculations.

Language: Python - Size: 3.48 MB - Last synced at: 16 days ago - Pushed at: 3 months ago - Stars: 8 - Forks: 1

drinwater/Nudged-Elastic-Band-Tutorial

A simple walkthrough and template for NEB runs on VASP.

Language: Shell - Size: 66.9 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 8 - Forks: 1

wolearyc/ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.

Language: Python - Size: 11 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 7 - Forks: 3

Asif-Iqbal-Bhatti/Madelung-potential

calculate madelung potential from VASP CONTCAR file

Language: Python - Size: 39.1 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 7 - Forks: 3

Nick12-hub/Calculating-Phonon-Spectrum-With-PHONOPY

Size: 325 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 1

manassharma07/VASP-GUI

A web app to help create POSCAR and INCAR files for VASP

Language: Python - Size: 212 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 5 - Forks: 1

sufyanshk/scripts

VASP structure relaxations bash and gnuplot scripts.

Language: Shell - Size: 43.9 KB - Last synced at: almost 2 years ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 2

jingslaw/ab-crystal-library

An offline crystal library, which includes about tens of thousand structure calculated by VASP.

Language: Python - Size: 4.25 MB - Last synced at: 6 months ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 0

zmjt-cn/C-S-Stress-Field

A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).

Language: Python - Size: 122 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0

DannyVanpoucke/HIVE4-tools

Post-processing tool-set for ab-intio calculations using VASP.

Size: 574 KB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1

kavanase/VASP-ScriptsnStuff

Some VASP processing and convergence-testing shell scripts.

Language: Jupyter Notebook - Size: 406 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 2

NabKh/VASP_OpticalP

The optical properties of 2D materials with the VASP code

Size: 1.95 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 1

CTM-ITODYS/mol2surface

Fortran code that convert xyz-file to POSCAR file for VASP calculation

Language: Fortran - Size: 37.1 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

cameronmcelfresh/vasp-toolkit

Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.

Language: Python - Size: 311 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 1

Nick12-hub/Calculating-Anomalous-Hall-conductivity-by-WannierTools

Size: 2.93 KB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

Nick12-hub/Calculating-Berry-curvature-by-Wannier90

Size: 1000 Bytes - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

Danil-phy-cmp-120/Elast

Code for calculating elastic modulus with VASP

Language: Python - Size: 30.3 KB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

bjmorgan/data_F-TiO2_intercalation_anions

Data analysis for DFT calculations of intercalation into (F/OH)-TiO2

Language: Jupyter Notebook - Size: 1.73 MB - Last synced at: about 2 years ago - Pushed at: about 7 years ago - Stars: 1 - Forks: 0

Mikluki/kpoints_generator_mueller

This package is a wrapper around the k-point grid generator developed by the Mueller Group at Johns Hopkins University.

Language: Python - Size: 7.53 MB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 0 - Forks: 0

Sylvain-pitie/fppwp

Friendly Plot Phonon with Phonopy

Language: Python - Size: 210 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0

NabKh/Lithium-Polysulfides

This repository contains the structure of various Lithium polysulfides molecules. The structures are provided in CIF, XSF, POSCAR-(VASP), and Quantum Espresso input formats for compatibility with different computational chemistry and materials science packages

Size: 10.7 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

memgyuan-li/orbital-center-direction

Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'

Language: Python - Size: 5.86 KB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

cloud-off/VASP_helper

scripts for simplifiing the usual work with results of VASP calculations

Language: Python - Size: 20.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

miguelangelooscardoso/crystal-structure-optimisation

Shell scripts for automating VASP and SPR-KKR calculations, generating input files and extracting exchange-correlation energies.

Language: Shell - Size: 36.1 KB - Last synced at: about 2 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

maxmarkov/FDToolbox_py3

Finite differences toolbox to compute the magneto-electric tensor

Language: Python - Size: 164 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1