Materials data specification: Methods and use cases

With the extremely fast development of Materials Genome Initiative (MGI) and Materials Informatics (MI), expressing materials data formally, semantically and scientifically is urgently demanded. According to the features of materials data, we proposed a hierarchical representation of materials data specification described by Backus-Naur Form (BNF) in this paper and then use XML Schema Definitions (XSD) to implement BNF. Subsequently, a detailed XSD writing guidance for simple data, tabular data and unstructured data is given. Moreover, this paper also provides the code to validate data in XML format with pre-defined XSD template. Finally, we will give the general form of computational data specification and experimental data specification for researchers’ reference.