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pyiron - an integrated development environment (IDE) for computational materials science.
Created
2018-03-22
7,561 commits to main branch, last one 14 days ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gb...
Created
2017-06-22
2,110 commits to master branch, last one about a month ago
Manipulating VASP files with Python.
Created
2015-08-04
612 commits to master branch, last one 2 years ago
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Created
2016-07-07
425 commits to master branch, last one about a month ago
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created
2015-06-30
4,957 commits to main branch, last one 10 days ago
A Python library for electronic structure pre/post-processing
Created
2018-03-25
747 commits to main branch, last one 2 months ago
atomate2 is a library of computational materials science workflows
Created
2020-10-22
2,937 commits to main branch, last one 17 hours ago
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
Created
2020-05-19
1,626 commits to main branch, last one 6 months ago
p4vasp, the VASP Visualization Tool
Created
2017-11-05
13 commits to master branch, last one 6 years ago
Phonon anharmonicity analysis from molecular dynamics
Created
2014-06-06
1,127 commits to master branch, last one 5 months ago
Fix lattice component(s) during relaxation in VASP
Created
2018-05-18
13 commits to master branch, last one 2 years ago
BandUP: Band Unfolding code for Plane-wave based calculations
Created
2014-01-05
302 commits to master branch, last one 3 years ago
Fermi surface generation, analysis and visualisation.
Created
2019-07-17
829 commits to main branch, last one 29 days ago
An updated version of the VASP2WANNIER90v2 interface
Created
2018-05-12
67 commits to dev branch, last one about a year ago
Defect structure-searching employing chemically-guided bond distortions
Created
2021-08-25
1,405 commits to main branch, last one 4 months ago
Python package to analyse electron density & electrostatic potential grids
Created
2013-07-17
585 commits to master branch, last one about a year ago
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Created
2017-11-22
54 commits to master branch, last one 4 months ago
Dealing with slabs for first principles calculations of surfaces
Created
2020-06-22
327 commits to master branch, last one about a year 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，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作...
Created
2018-12-03
14 commits to master branch, last one 3 years ago
A simple way to calculate Gibbs free energy from Vasp calculations
Created
2022-03-16
22 commits to master branch, last one about a year ago
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Created
2023-01-31
765 commits to main branch, last one 6 days ago
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
Created
2020-05-13
1,224 commits to master branch, last one about a month ago
Generate random alloys and compute various properties
Created
2020-03-21
270 commits to master branch, last one about a month ago
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
Created
2021-04-20
191 commits to main branch, last one 6 months ago
Modeling and Crystallographic Utilities
Created
2019-01-29
532 commits to master branch, last one about a year ago
A code for generating irreducible site-occupancy configurations
Created
2020-08-29
174 commits to main branch, last one about a year ago
Band structure unfolding made easy!
Created
2022-02-20
247 commits to main branch, last one 24 days ago
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Created
2021-01-09
12,089 commits to main branch, last one 15 hours ago
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
Created
2022-09-09
63 commits to master branch, last one 4 months ago
Python toolkit for molecular dynamics analysis
Created
2023-06-13
263 commits to main branch, last one about a month ago