Atomistic Ontology (Atomistic)¶
The Atomistic Ontology is an EMMO-based domain ontology designed for atomistic and electronic modeling in materials science. It provides a structured vocabulary for representing atomic-scale structures, electronic properties, and simulation methods. The ontology supports semantic annotation of computational models, enabling interoperability and data integration across materials modeling platforms. Atomistic Ontology facilitates detailed description of atomic configurations, electronic states, and interactions, supporting advanced materials design and analysis. The ontology is actively maintained and extended to incorporate new modeling techniques and scientific findings. By providing a standardized framework, Atomistic Ontology enhances reproducibility, data sharing, and collaborative research in atomistic simulations.
Example Usage: Annotate a computational materials science dataset with Atomistic Ontology terms to specify atomic structures, electronic properties, and simulation parameters, enabling semantic search and integration with modeling tools.
Metrics & Statistics¶
Total Nodes |
93 |
Total Edges |
107 |
Root Nodes |
11 |
Leaf Nodes |
70 |
Classes |
12 |
Individuals |
0 |
Properties |
2 |
Maximum Depth |
6 |
Minimum Depth |
0 |
Average Depth |
1.80 |
Depth Variance |
2.27 |
Maximum Breadth |
44 |
Minimum Breadth |
3 |
Average Breadth |
13.29 |
Breadth Variance |
182.78 |
Term Types |
0 |
Taxonomic Relations |
0 |
Non-taxonomic Relations |
0 |
Average Terms per Type |
0.00 |
Usage Example¶
Use the following code to import this ontology programmatically:
from ontolearner.ontology import Atomistic
ontology = Atomistic()
ontology.load("path/to/Atomistic-ontology.ttl")
# 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