pyscal-rdf#

pyscal_rdf is a python tool for ontology-based creation, manipulation, and quering of structures. pyscal_rdf uses the Computational Material Sample Ontology (CMSO).

It allows for easy creation of both bulk and defect structures, powered by pyscal3, while automatically annotating them. This makes the structural database easy to query and convert to other file formats.

from pyscal_rdf import StructureGraph
graph = StructureGraph()
struct = graph.create.lattice.l12(element=['Ni', 'Al'])
struct.show.all()