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H5MD: a structured, efficient, and portable file format for molecular data

par de Buyl, Pierre ;Colberg, Peter H;Höfling, Felix
Référence Computer physics communications
Publication A Paraître, 2014-01-29

Article révisé par les pairs

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Résumé :

We propose a new open file format named "H5MD" for storing molecular simulation data such as trajectories of particle positions and velocities as well as thermodynamic observables that are tracked during the course of the simulation. H5MD files are HDF5 (Hierarchical Data Format) files with a specific hierarchy and naming scheme. Thus, H5MD inherits many benefits of HDF5, e.g., structured layout of multi-dimensional data sets, data compression, fast and parallel I/O, and portability across many programming languages and hardware platforms. H5MD files are self-contained, and foster the reproducibility of scientific data and the interchange of data between researchers using different simulation programs and analysis software. In addition, the H5MD specification can serve for other kinds of data (e.g. experimental data) and is extensible to supplemental data without breaking the compliance of the file to the specification.