TY - GEN A1 - Diercks, Philipp A1 - Gläser, D. A1 - Unger, Jörg F. A1 - Crusoe, M. R. A1 - Huber, S. T1 - BAMresearch/NFDI4IngScientificWorkflowRequirements: Initial version N2 - Software-driven scientific workflows are often characterized by a complex interplay of various pieces of software executed in a particular order. The output of a computational step may serve as input to a subsequent computation, which requires them to be processed sequentially with a proper mapping of outputs to inputs. Other computations are independent of each other and can be executed in parallel. Thus, one of the main tasks of a workflow tool is a proper and efficient scheduling of the individual processing steps. Each processing step, just as the workflow itself, typically processes some input and produces output data. Apart from changing the input data to operate on, processing steps can usually be configured by a set of parameters to change their behavior. Moreover, the behavior of a processing step is determined by its source code and/or executable binaries/packages that are called within it. Beyond this, the computation environment not only has a significant influence on its behavior, but is also crucial in order for the processing step to work at all. The environment includes the versions of the interpreters or compilers, as well as all third-party libraries and packages that contribute to the computations carried out in a processing step. KW - Zenodo KW - 7790634 PY - 2023 DO - https://doi.org/10.5281/zenodo.7790633 PB - Zenodo CY - Geneva AN - OPUS4-59687 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Schiek, Manuela A1 - Minenkov, Alexey A1 - Hollweger, Sophia A1 - Duchoslav, Jiri A1 - Erdene-Ochir, Otgonbayar A1 - Weise, Matthias A1 - Ermilova, Elena A1 - Hertwig, Andreas T1 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) N2 - Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on glass; n,k 0.191–1.69 µm Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on Si wafer, top; n,k 0.191–1.69 µm Optical constants of In2O3-SnO2 (Indium tin oxide, ITO) Minenkov et al. 2024: on Si wafer, bottom; n,k 0.191–1.69 µm KW - Indium Tin Oxide KW - Optical constants KW - Magnetron Sputtering KW - Electrochemical Degradation KW - Spectroscopic Ellipsometry PY - 2024 UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-glass UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-top UR - https://refractiveindex.info/?shelf=other&book=In2O3-SnO2&page=Minenkov-wafer-bottom PB - Refractiveindex.info AN - OPUS4-59766 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Diercks, Philipp A1 - Gläser, D. A1 - Lünsdorf, O. A1 - Selzer, M. A1 - Flemisch, B. A1 - Unger, Jörg F. T1 - Evaluation of tools for describing, reproducing and reusing scientific workflows N2 - In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily complex workflows to address a specific research question. In order for peer researchers to understand, reproduce and (re)use the findings of a scientific publication, several challenges have to be addressed. For instance, the employed workflow has to be automated and information on all used software must be available for a reproduction of the results. Moreover, the results must be traceable and the workflow documented and readable to allow for external verification and greater trust. In this paper, existing workflow management systems (WfMSs) are discussed regarding their suitability for describing, reproducing and reusing scientific workflows. To this end, a set of general requirements for WfMSswere deduced from user stories that we deem relevant in the domain of computational science and engineering. On the basis of an exemplary workflow implementation, publicly hosted at GitHub (https:// this http URL), a selection of different WfMSs is compared with respect to these requirements, to support fellow scientists in identifying the WfMSs that best suit their requirements. KW - FAIR KW - Reproducibility, scientific workflow KW - Tool comparison KW - Workflow management PY - 2024 UR - https://arxiv.org/abs/2211.06429 DO - https://doi.org/10.48550/arXiv.2211.06429 PB - Arxiv; Cornell Tech CY - New York, NY AN - OPUS4-59804 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard A1 - Smales, Glen Jacob T1 - Complete set of raw and processed datasets, as well as associated Jupyter notebooks for analysis, associated with manuscript entitled: "The MOUSE project: a practical approach for obtaining traceable, wide-range X-ray scattering information" N2 - This dataset is a complete set of raw, processed and analyzed data, complete with Jupiter notebooks, associated with the manuscript mentioned in the title. In the manuscript, we provide a "systems architecture"-like overview and detailed discussions of the methodological and instrumental components that, together, comprise the "MOUSE" project (Methodology Optimization for Ultrafine Structure Exploration). Through this project, we aim to provide a comprehensive methodology for obtaining the highest quality X-ray scattering information (at small and wide angles) from measurements on materials science samples. KW - X-ray scattering KW - Measurement methodology KW - Traceability derivation KW - Multi-scale measurements KW - Systems architecture KW - Nanomaterials PY - 2020 DO - https://doi.org/10.5281/zenodo.4312953 PB - Zenodo CY - Geneva AN - OPUS4-51825 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Fabry, Çağtay A1 - Hirthammer, Volker A1 - Scherer, Martin K. T1 - weldx - welding data exchange format N2 - Scientific welding data covers a wide range of physical domains and timescales and are measured using various different sensors. Complex and highly specialized experimental setups at different welding institutes complicate the exchange of welding research data further. The WelDX research project aims to foster the exchange of scientific data inside the welding community by developing and establishing a new open source file format suitable for the documentation of experimental welding data and upholding associated quality standards. In addition to fostering scientific collaboration inside the national and international welding community an associated advisory committee will be established to oversee the future development of the file format. The proposed file format will be developed with regard to current needs of the community regarding interoperability, data quality and performance and will be published under an appropriate open source license. By using the file format objectivity, comparability and reproducibility across different experimental setups can be improved. KW - Welding KW - Research data management KW - Open science KW - Open Data KW - WelDX PY - 2021 DO - https://doi.org/10.5281/zenodo.6563282 PB - Zenodo CY - Geneva AN - OPUS4-55226 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Grohmann, Maria T1 - Low-frequency ultrasound data (pulse-echo technique) of shear horizontal and longitudinal waves acquired on the concrete step specimen “Pk401” with embedded polystyrene foam cuboids N2 - This dataset includes raw pulse-echo ultrasound measurements of a stepped concrete specimen (ID “Pk401”) from BAM, Berlin. The specimen (2000 × 800 mm) has four thicknesses—573.8, 453.4, 333.1, 210.4 mm—and contains polystyrene cuboids (120 × 120 × 60 mm) centered at depths of 270, 210, 150, and 90 mm. Measurements utilized both shear (M2502) and longitudinal (M2503) probes, combining commercial and in-house BAM equipment. KW - Reference data KW - Non destructive testing and evaluation KW - Validation KW - Ultrasonic PY - 2025 DO - https://doi.org/10.7910/DVN/0HHJFF PB - Harvard College CY - Cambridge, MA, USA AN - OPUS4-63912 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Petretto, G. A1 - Naik, Aakash A1 - Esters, M. A1 - Jackson, A. J. A1 - Nelson, R. A1 - Dronskowski, R. A1 - Rignanese, G.-M. A1 - Hautier, G. T1 - Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy) N2 - This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6320074 UR - https://doi.org/10.5281/zenodo.6415169 UR - https://doi.org/10.5281/zenodo.6415336 UR - https://doi.org/10.5281/zenodo.6581118 UR - https://doi.org/10.5281/zenodo.15034145 DO - https://doi.org/10.5281/zenodo.6320073 PB - Zenodo CY - Geneva AN - OPUS4-55174 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Naik, Aakash A1 - Jackson, A. J. A1 - Baird, S. T1 - Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations" N2 - This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://github.com/JaGeo/LobsterAutomation UR - https://doi.org/10.5281/zenodo.6421928 UR - https://doi.org/10.5281/zenodo.6595062 UR - https://doi.org/10.5281/zenodo.6599556 UR - https://doi.org/10.5281/zenodo.6674670 UR - https://doi.org/10.5281/zenodo.6704163 DO - https://doi.org/10.5281/zenodo.6421927 PB - Zenodo CY - Geneva AN - OPUS4-55177 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine A1 - Naik, Aakash T1 - DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase" N2 - DFT raw data for the publication https://doi.org/10.1039/D2TC01773C It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method. KW - DFT KW - Phonons KW - Structure prediction PY - 2022 DO - https://doi.org/10.5281/zenodo.5942729 PB - Zenodo CY - Geneva AN - OPUS4-55417 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" N2 - These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set. KW - Thermal conductivity KW - Phonons PY - 2021 DO - https://doi.org/10.5281/zenodo.5116360 PB - Zenodo CY - Geneva AN - OPUS4-55168 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Raw data for "Automated bonding analysis with crystal orbital Hamilton populations" N2 - Raw data corresponding to the following paper: 10.1002/cplu.202200123. KW - Automation KW - High-throughput computations KW - Bonding analysis PY - 2022 UR - https://doi.org/10.5281/zenodo.6373369 DO - https://doi.org/10.5281/zenodo.6373368 PB - Zenodo CY - Geneva AN - OPUS4-55175 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7821727 PB - Zenodo CY - Geneva AN - OPUS4-57440 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1) N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database. Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7794811 PB - Zenodo CY - Geneva AN - OPUS4-57439 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) Refer to README.md file instructions to reproduce the data. KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852082 PB - Zenodo CY - Geneva AN - OPUS4-57441 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852791 PB - Zenodo CY - Geneva AN - OPUS4-57443 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852798 PB - Zenodo CY - Geneva AN - OPUS4-57444 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852107 PB - Zenodo CY - Geneva AN - OPUS4-57442 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - Handling of orbital-resolved "ICOHPLIST.lobster" files from the software Lobster in pymatgen N2 - Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project. In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo). KW - Bonding analysis KW - Density functional theory PY - 2023 UR - https://github.com/materialsproject/pymatgen/pull/2993 PB - Zenodo CY - Geneva AN - OPUS4-57569 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852806 PB - Zenodo CY - Geneva AN - OPUS4-57445 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852808 PB - Zenodo CY - Geneva AN - OPUS4-57446 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852820 PB - Zenodo CY - Geneva AN - OPUS4-57447 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ueltzen, Katharina A1 - George, Janine T1 - Bonding analysis results for "Chemical ordering and magnetism in face-centered cubic CrCoNi alloy" N2 - This repository contains the code and data to produce the results of chapter IIIC. Covalent bonding analysis for L12/L10 type configurations of the publication Chemical ordering and magnetism in face-centered cubic CrCoNi alloy by Sheuly Ghosh et al. KW - Magnetism KW - Bonding Analysis KW - Medium Entropy Alloys PY - 2024 DO - https://doi.org/10.5281/zenodo.11104874 PB - Zenodo CY - Geneva AN - OPUS4-59987 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -