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Projects in Awesome Lists tagged with vasp
A curated list of projects in awesome lists tagged with vasp .
https://github.com/usnistgov/jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp
Last synced: 29 Sep 2024
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp
Last synced: 28 Sep 2024
https://github.com/zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90
Last synced: 02 Aug 2024
https://github.com/cndaqiang/DFT-EXERCISES
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]。
density-functional-theory-exercises dft vasp
Last synced: 04 Aug 2024
https://github.com/costrouc/dftfit
Interatomic potential creating using DFT training data.
dft global-optimization lammps md quantum-espresso vasp
Last synced: 29 Sep 2024
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp
Last synced: 03 Aug 2024
https://github.com/RexGalilae/vasp-tools
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.
computational-chemistry computational-materials computational-physics computational-science materials-science python python-3 python-library python-script python3 vasp vasp-files
Last synced: 09 Aug 2024
https://github.com/rnels12/VASP2ABINIT
converts VASP POSCAR to ABINIT .in file
Last synced: 04 Aug 2024
https://github.com/seatonullberg/cmstk
Computational Materials Science Tool Kit
density-functional-theory dft materials-science molecular-dynamics simulation vasp
Last synced: 02 Oct 2024
https://github.com/keisukeyamashita/vasputils
Useful command line VASP util tools 💎🚀✨
Last synced: 04 Oct 2024
