The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

Area of Science:

• Computational Chemistry
• Data Science
• Quantum Chemistry

Background:

• Storing and sharing computational chemistry data is challenging.
• Existing formats lack specific semantics for quantum chemistry calculations.
• Standardization is needed for ab initio quantum chemistry data.

Purpose of the Study:

• Introduce CompChem, a subdomain chemistry format for computational chemistry data.
• Extend the Chemical Markup Language (CML) schema with computational chemistry semantics.
• Facilitate storage and retrieval of diverse quantum chemistry calculation results.

Main Methods:

• Developed CompChem based on CML design principles.
• Integrated computational chemistry semantics into the CML Schema.
• Designed supporting infrastructure including software, dictionaries, and databases.

Main Results:

• CompChem enables storage of various ab initio quantum chemistry calculations.
• Supported calculations include single point energy, geometry optimization, and vibrational frequency analysis.
• Developed infrastructure to support CompChem data management.

Conclusions:

• CompChem provides a standardized format for computational chemistry data.
• The format facilitates data sharing and reproducibility in quantum chemistry research.
• Challenges in developing common computational chemistry dictionaries were identified.