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Search results for vasp
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66 search results found
Pyiron
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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.
Atomsk
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165
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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
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78
Phonon anharmonicity analysis from molecular dynamics
Vasp2wan90_v2_fix
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76
An updated version of the VASP2WANNIER90v2 interface
Macrodensity
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75
Python package to analyse electron density & electrostatic potential grids
Ifermi
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71
Fermi surface generation, analysis and visualisation.
Bandup
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68
BandUP: Band Unfolding code for Plane-wave based calculations
Doped
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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
P4vasp
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46
p4vasp, the VASP Visualization Tool
Vaspstudio
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44
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
Aiida Vasp
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42
A plugin to AiiDA for running simulations with VASP
Vaspberry
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39
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Ai2 Kit
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36
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Disorder
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36
A code for generating irreducible site-occupancy configurations
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
Pyiron_atomistics
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31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
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.
Elatools
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31
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
Easyunfold
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26
Band structure unfolding made easy!
Surfaxe
⭐
25
Dealing with slabs for first principles calculations of surfaces
Vasprun
⭐
25
quick analysis of vasp calculation
Vasp_opt_axis
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25
Fix lattice component(s) during relaxation in VASP
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
Fold2bloch Vasp
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20
Unfolding the band structure of a supercell obtained with VASP
Edp
⭐
20
Electron Density Plotter
Vasp_unfold
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20
Tilde
⭐
19
Materials informatics framework for ab initio data repositories
Periodic_nbo
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18
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
Pyvaspflow
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16
vasp calculation flow
Mof_screen
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16
High-throughput DFT of MOFs using ASE/VASP
Vise
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16
VASP Integrated Supporting Environment
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
Rsgrad
⭐
14
A VASP calculation monitor. Written in Rust
Slabcc
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11
SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/slabcc
Dftfit
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11
Interatomic potential creating using DFT training data.
Mpds Ml Labs
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10
This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
Phononflow
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9
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
Gemdat
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9
Python toolkit for molecular dynamics analysis
Ether
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9
Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYSTAL SYSTEM by performing the basic Monte Carlo methods. Metropolis algorithm has been used to equate all the observables
Vasp_lol
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8
VASP - Localized Orbital Locator + Electron Localizability Indicator
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.
Scalar_codes
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7
Codes for automating standard VASP and VASP-related calculations.
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
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7
cif2cell compatible with Python 3+
Maptool
⭐
7
Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
Curie_calculator
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7
Magnetic critical temperature Calculator
Approxeffectivemass
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6
Effective mass from a (VASP?) bandstructure calculation via ApproxFun fitting to the bands, a WIP.
Nudge Elastic Band Vasp
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6
NEB technique for HEAs
Quantum_esperanto
⭐
5
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
Mkits
⭐
5
my initial post processing tools for DFT calculations
Vasp Dos Plots
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5
This code is to plot the projected density of states (Spin pol. + SO) from the VASP output file. It requires only POSCAR, DOSCAR files.
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).
Den2obj
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5
Generate isosurface from density data
Bigvasp
⭐
5
A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP
Vasptools
⭐
5
Commands to run VASP jobs automatically. Pre-processing or post-processing
Sqs2vasp
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5
A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP
1-66 of 66 search results
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