How to reproduce the performance test on monolayer MoS2 - Githubissues

mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

GNU Lesser General Public License v3.0

240 stars 51 forks source link

How to reproduce the performance test on monolayer MoS2 #5

Closed qingmo-nscc-gz closed 2 years ago

qingmo-nscc-gz commented 2 years ago

The Supplementary Data 2 contains multiple cif files, which seem to be generated by OpenMX. But how to get the input file for OpenMX calculation. It seems we need to provide OLP_dir for infernce. Thanks.

mzjb commented 2 years ago

For inference, firstly, you should use a "overlap only" OpenMX program to quickly compute overlap matrices without scf calculation by my patch for OpenMX. OLP_dir should be set to the output directory of "overlap only" OpenMX calculation.

For install and usage of "overlap only" OpenMX patch, please refer to https://github.com/mzjb/overlap-only-OpenMX

For the deom of inference process, please refer to https://deeph-pack.readthedocs.io/en/latest/inference/inference.html and https://deeph-pack.readthedocs.io/en/latest/demo/demo1.html