Research Data Management in Theoretical Chemistry

Collaboration Partners: Vera Krewald (TU Darmstadt), Christian Mück-Lichtenfeld (Uni- versität Münster), Maren Podewitz (TU Wien), Ralf Tonner-Zech (Universität Leipzig) and Arbeitsgemeinschaft Theoretische Chemie (AGTC) Effective data management has emerged as a critical component for scientific advance- ment and collaboration. While a detailed manual record-keeping of all parameters seems to be the standard in experimental disciplines, researchers in theoretical chemistry often simply rely on their folder structures and the saved input and output files. Arguably, this can lead to massive problems in reproduction of simulation results when things out of the scope of these files change. Here, we propose to develop a universal data (and meta-data) format that seamlessly bridges the gap between quantum-chemical calculations and already existing electronic lab notebooks (e.g. Chemotion[1] or NOMAD[2], and therefore also bridging the gap be- tween NFDI4Chem and FAIRmat). By leveraging and extending the established schemes of NOMAD it will seamlessly integrate into already existing frameworks and reduce barri- ers of adoption to an absolut minimum. A key requirement of this framework is the possibility to fully automate the process of data exchange between quantum-chemical software and electronic lab notebooks. We will rely on the availability of APIs within the ELNs and adoption of the developed data- format as a standard output format of quantum-chemical software. In the mean time, already established frameworks for quantum-chemical workflows (e.g. pyADF[3]) are able to fill this gap. Once established and sufficently automated, this framework will enable real-time data capture, organization, and annotation. Researchers can effortlessly navigate, interpret, and reproduce computational results within the context of their electronic lab journals. By enhancing Findability, Accessibility, Interoperability, and Reusability[4], it not only facili- tates effective collaboration but also strengthens the integrity and ...