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cif2vasp

Converts (most) CIF files to VASP's POSCAR format

deeph-e3

deeph-pack

Deep neural networks for density functional theory Hamiltonian.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

pylada-defects

A computational framework to automate point defect calculations

python_1d_dft

1D density functional theory code in Python

schnet

SchNet - a deep learning architecture for quantum chemistry

schnorb

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

twisted_bilayer_graphene

Electronic structure calculation of twisted bilayer graphene

vasp_two_spins

Here I provide an example to read and plot the EIGENVAL of VASP band calculation.

wcalpackage

This package contains a few programs to study band topology based on the Wannier tight-binding model.