Computational Material Sample Ontology (CMSO)

The Computational Material Sample Ontology (CMSO) is a domain ontology developed to describe computational materials science samples (or structures), with an initial focus on atomic-scale representations and crystalline defects. CMSO provides a structured vocabulary for representing atomic configurations, simulation cells, boundary conditions, and various types of defects such as vacancies, interstitials, and dislocations. The ontology supports semantic annotation of computational models, simulation workflows, and results, enabling interoperability and data integration across materials modeling platforms. CMSO is designed for extensibility, allowing researchers to describe new sample types, simulation methods, and material systems. By providing a standardized framework, CMSO facilitates cross-study comparison, advanced analytics, and knowledge sharing in computational materials science. The ontology is actively maintained and extended to incorporate new concepts and requirements from the materials science community.

Example Usage: Annotate a computational materials science dataset with CMSO terms to specify the atomic structure, simulation cell parameters, defect types, and boundary conditions, enabling semantic search and integration with materials modeling databases.

Metrics & Statistics

Graph Statistics

Total Nodes

347

Total Edges

556

Root Nodes

40

Leaf Nodes

192
Knowledge Coverage Statistics

Classes

45

Individuals

0

Properties

51
Hierarchical Metrics

Maximum Depth

2

Minimum Depth

0

Average Depth

0.56

Depth Variance

0.40
Breadth Metrics

Maximum Breadth

40

Minimum Breadth

6

Average Breadth

26.00

Breadth Variance

210.67
LLMs4OL Dataset Statistics

Term Types

0

Taxonomic Relations

22

Non-taxonomic Relations

1

Average Terms per Type

0.00

Usage Example

Use the following code to import this ontology programmatically:

from ontolearner.ontology import CMSO

ontology = CMSO()
ontology.load("path/to/CMSO-ontology.owl")

# Extract datasets
data = ontology.extract()

# Access specific relations
term_types = data.term_typings
taxonomic_relations = data.type_taxonomies
non_taxonomic_relations = data.type_non_taxonomic_relations