H5MD-NOMAD: A flexible data-storage schema for uploading molecular simulations to NOMAD

Overview

Most computational data in NOMAD is harvested with code-specific parsers that recognize the output files from a particular software and retrieve the appropriate (meta)data accordingly. However, this approach is not possible for many modern molecular simulation engines that use fully-flexible scriptable input and non-fixed output files. "HDF5 for molecular data" (H5MD) is a data schema for storage of molecular simulation data, based on the HDF5 file format. This page describes an extension of the H5MD schema, denoted H5MD-NOMAD, which adds specificity to several of the H5MD guidelines while also retaining reasonable flexibility. This enables simulation data stored according to the H5MD-NOMAD schema to be stored in the NOMAD.

Due to the nature of extending upon the original H5MD schema, portions of this doc page was duplicated, extended, or summarized from the H5MD webpage.