Examples

Directory “examples” in the MAISE Github page has examples of maise jobs for finding the radial distribution function (RDF), comparing different structures, using SPGLib to find space group/symmetrize structures, parsing data, training neural networks, and simulating structures with neural network models. Eash example has a README file, a setup file with only relevant tags for the particular job, and reference output files for comparison.

Some of the subfolders of the example directories are compressed due to the large amount of files contained within. They can be extracted using the bash command “tar -xvf DIR.tar.gz” where DIR is the name of the compressed directory.

Example

GITHUB Link

Finding RDF

00-rdf

Using SPGLib

01-spg

Comparing structures

02-cmp

Structure relaxation

03-rlx

Dataset parsing

04-prs

NN model training

05-trn

Evolutionary search

06-evo

MD calculation

07-nvt

Phonon calculation

08-phn