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Search results for python vasp
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43 search results found
Pyiron
⭐
316
pyiron - an integrated development environment (IDE) for computational materials science.
Jarvis
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260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
Vaspy
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220
Manipulating VASP files with Python.
Pyprocar
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160
A Python library for electronic structure pre/post-processing
Sisl
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159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Atomate2
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112
atomate2 is a library of computational materials science workflows
Dynaphopy
⭐
78
Phonon anharmonicity analysis from molecular dynamics
Macrodensity
⭐
75
Python package to analyse electron density & electrostatic potential grids
Ifermi
⭐
71
Fermi surface generation, analysis and visualisation.
Bandup
⭐
68
BandUP: Band Unfolding code for Plane-wave based calculations
Doped
⭐
65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
Shakenbreak
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63
Defect structure-searching employing chemically-guided bond distortions
Aiida Vasp
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42
A plugin to AiiDA for running simulations with VASP
Ai2 Kit
⭐
36
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
High Entropy Alloys
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35
Generate random alloys and compute various properties
Mcu
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32
Modeling and Crystallographic Utilities
Pydefect
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31
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
Pyiron_atomistics
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31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Easyunfold
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26
Band structure unfolding made easy!
Surfaxe
⭐
25
Dealing with slabs for first principles calculations of surfaces
Pyw90
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22
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
Vaspgibbs
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21
A simple way to calculate Gibbs free energy from Vasp calculations
Vasp_unfold
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20
Tilde
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19
Materials informatics framework for ab initio data repositories
Vise
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16
VASP Integrated Supporting Environment
Mof_screen
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16
High-throughput DFT of MOFs using ASE/VASP
Pyvaspflow
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16
vasp calculation flow
Twod_materials
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14
High throughput workflow tools for characterizing 2D materials in VASP.
Aces
⭐
14
A wrapper for many computational codes of thermal conductivity
Dftfit
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11
Interatomic potential creating using DFT training data.
Gemdat
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9
Python toolkit for molecular dynamics analysis
Vasp Tools
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8
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
Maptool
⭐
7
Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
Script To Extract Various Properties From Vasp Outcar File
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7
Scripts to extract various properties from VASP OUTCAR file
Vasp Mxenes
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7
Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."
Cif2cell
⭐
7
cif2cell compatible with Python 3+
Curie_calculator
⭐
7
Magnetic critical temperature Calculator
Scalar_codes
⭐
7
Codes for automating standard VASP and VASP-related calculations.
Nudge Elastic Band Vasp
⭐
6
NEB technique for HEAs
Sqs2vasp
⭐
5
A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP
Bigvasp
⭐
5
A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP
Mkits
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5
my initial post processing tools for DFT calculations
Vasptools
⭐
5
Commands to run VASP jobs automatically. Pre-processing or post-processing
Vasprocar Python Tools For Dft Calculations
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5
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml) or QE output files (scf.in, scf.out, nscf.in, nscf.out, bands.in, bands.out, projwfc.in, projwfc.out, "filband", "filproj".projwfc_up and "filpdos".pdos_atm#_wfc).
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