Data Infrastructure
The center is building a digital data infrastructure compliant with the requirements of long-term preservation, reproducibility, searching, and sharing.
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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).
Data infrastructures that are leveraging Qresp:- MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination. J. Open Source Softw. 5(45), 1945 (2020).
- 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) |
| SCAN330 | FPMD | M. LaCount et al., J. Chem. Phys. 151, 164101 (2019) |
| 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) |