Data Storage Schema
What data needs to be stored?
Where should we store it?
Material Property Schema
Best way to store and label data associated with predicted properties?
Best way to predict confidence level in predicted property?
Development of generic schemas to allow fitting in with Citrine
Molecular Dynamics
input file
Date
structure(s) files
Forcefield files (if not generic)
Forcefield version
MD engine used
MD engine version
Post-analysis script or link
Molecular Dynamics
Link to Stored data
Material property of interest (e.g. Tg)
Metadata tags (material type, composition, etc.)