atomRDF

atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF 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 atomrdf import KnowledgeGraph, System

kg = KnowledgeGraph()

struct = System.create.lattice.l12(element=['Ni', 'Al'], graph=kg)
struct.show.all()

This structure is automatically annotated

kg.visualise()

and defect structures can also be created

struct = System.create.defect.grain_boundary(axis=[0,0,1], 
                        sigma=5, 
                        gb_plane=[3, -1, 0],
                        element='Fe',
                        graph=kg)
struct.show.all()

atomrdf is powered by Computational Material Sample Ontology (CMSO).

This allows for querying the database, through SPARQL and automated queries. Please see examples for more details.