4 results found Sort:

mzjb
DeepH-pack mzjb
42
190
lgpl-3.0
6
Deep neural networks for density functional theory Hamiltonian.
dft deeph julia physics pytorch hamiltonian equivariant-network ab-initio-simulations density-functional-theory first-principles-calculations
Created 2022-05-13
66 commits to main branch, last one about a month ago
pranabdas
espresso pranabdas
37
99
unknown
1
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
dft hpc wannier tutorial quantum-espresso materials-modelling density-functional-theory high-performance-computing first-principles-calculations
Created 2017-08-15
96 commits to main branch, last one 6 days ago
jichunlian
disorder jichunlian
13
41
mit
6
A code for generating irreducible site-occupancy configurations
vasp vacancy supercell substitution combinatorics crystal-structure disordered-doping materials-science multicomponent-alloys space-group-operations condensed-matter-physics first-principles-calculations
Created 2020-08-29
174 commits to main branch, last one 6 months ago
mzjb
xDeepH mzjb
3
28
lgpl-3.0
3
Extended DeepH (xDeepH) method for magnetic materials.
dft deeph physics pytorch hamiltonian equivariant-network ab-initio-simulations density-functional-theory first-principles-calculations
Created 2023-02-23
4 commits to main branch, last one about a year ago