pyiron - an integrated development environment (IDE) for computational materials science.
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Updated
Aug 5, 2024 - Jupyter Notebook
pyiron - an integrated development environment (IDE) for computational materials science.
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Manipulating VASP files with Python.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
A Python library for electronic structure pre/post-processing
atomate2 is a library of computational materials science workflows
p4vasp, the VASP Visualization Tool
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-friendly yet powerful and fully-customisable manner.
Phonon anharmonicity analysis from molecular dynamics
BandUP: Band Unfolding code for Plane-wave based calculations
Fermi surface generation, analysis and visualisation.
Python package to analyse electron density & electrostatic potential grids
Defect structure-searching employing chemically-guided bond distortions
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
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用,计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
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