Data Infrastructure

The center is building a digital data infrastructure compliant with the requirements of long-term preservation, reproducibility, searching, and sharing.

  • Qresp: "Curation and Exploration of Reproducible Scientific Papers" is a graphical user interface (GUI) that allows to curate and explore data presented in scientific publications, including the creation of workflows.

    Reference: Marco Govoni, Milson Munakami, Aditya Tanikanti, Jonathan H. Skone, Hakizumwami B. Runesha, Federico Giberti, Juan J. de Pablo, and Giulia Galli, Sci. Data 6, 190002 (2019).

    Papers disseminated with Qresp, including data organization and creation of workflows, are available at https://paperstack.uchicago.edu/.
  • Creation of collections of many-body perturbation theory (MBPT) datasets, and of first principles molecular dynamics (FPMD) trajectories.
    • Dataset Collection Reference
    GW100 MBPT M. Govoni et al., J. Chem. Theory Comput. 14, 1895–1909 (2018)
    GW-SOC81 MBPT P. Scherpelz et al., J. Chem. Theory Comput. 12 (8), 3523-3544 (2016)
    PBE400 FPMD W. Dawson et al., J. Chem. Phys. 148, 124501 (2018)
    NACL2016 FPMD A. Gaiduk et al., J. Am. Chem. Soc. 138, 6912-6915 (2016)
    SALT2017 FPMD A. Gaiduk et al., J. Phys. Chem. Lett. 8, 1496–1502 (2017)
  • Development of a framework, Signac, designed to aid in the integration of various specialized tools and workflows.
    Reference: Carl S. Adorf, Paul M. Dodd, Vyas Ramasubramani, and Sharon C. Glotzer, Comp. Mater. Sci. 146, 220-229 (2018)