{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,6]],"date-time":"2025-07-06T04:03:04Z","timestamp":1751774584678,"version":"3.41.0"},"publisher-location":"Cham","reference-count":38,"publisher":"Springer Nature Switzerland","isbn-type":[{"value":"9783031975639","type":"print"},{"value":"9783031975646","type":"electronic"}],"license":[{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2025]]},"DOI":"10.1007\/978-3-031-97564-6_18","type":"book-chapter","created":{"date-parts":[[2025,7,5]],"date-time":"2025-07-05T15:23:19Z","timestamp":1751728999000},"page":"221-236","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Domain Specific Language for\u00a0Materials Modeling"],"prefix":"10.1007","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8794-616X","authenticated-orcid":false,"given":"Ivan","family":"Kondov","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4358-9567","authenticated-orcid":false,"given":"Rodrigo Cort\u00e9s","family":"Mej\u00eda","sequence":"additional","affiliation":[]},{"given":"Marvin","family":"M\u00fcller","sequence":"additional","affiliation":[]},{"given":"Nikolai","family":"Pfisterer","sequence":"additional","affiliation":[]},{"given":"Sruthy","family":"Sreenivasan","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,7,6]]},"reference":[{"issue":"8","key":"18_CR1","doi-asserted-by":"publisher","first-page":"5682","DOI":"10.1021\/acs.inorgchem.0c03746","volume":"60","author":"N Akbari","year":"2021","unstructured":"Akbari, N., Kondov, I., Vandichel, M., Aleshkevych, P., Najafpour, M.M.: Oxygen-evolution reaction by a Palladium foil in the presence of iron. Inorg. Chem. 60(8), 5682\u20135693 (2021). https:\/\/doi.org\/10.1021\/acs.inorgchem.0c03746","journal-title":"Inorg. Chem."},{"key":"18_CR2","doi-asserted-by":"publisher","unstructured":"Amstutz, P., Crusoe, M.R., Tijani\u0107, N., Chapman, B., Chilton, J., et\u00a0al.: Common Workflow Language, v1.0 (2016). https:\/\/doi.org\/10.6084\/m9.figshare.3115156.v2","DOI":"10.6084\/m9.figshare.3115156.v2"},{"key":"18_CR3","unstructured":"Amstutz, P., Mikheev, M., Crusoe, M.R., Tijani\u0107, N., Lampa, S.: Existing Workflow Systems (2024). https:\/\/s.apache.org\/existing-workflow-systems"},{"key":"18_CR4","doi-asserted-by":"publisher","first-page":"1087","DOI":"10.1016\/j.procs.2013.05.274","volume":"18","author":"A Bender","year":"2013","unstructured":"Bender, A., Poschlad, A., Bozic, S., Kondov, I.: A service-oriented framework for integration of domain-specific data models in scientific workflows. Procedia Comput. Sci. 18, 1087\u20131096 (2013). https:\/\/doi.org\/10.1016\/j.procs.2013.05.274","journal-title":"Procedia Comput. Sci."},{"key":"18_CR5","doi-asserted-by":"publisher","first-page":"660","DOI":"10.1016\/j.procs.2015.05.182","volume":"51","author":"JM Bruel","year":"2015","unstructured":"Bruel, J.M., Combemale, B., Ober, I., Raynal, H.: MDE in practice for computational science. Procedia Comput. Sci. 51, 660\u2013669 (2015). https:\/\/doi.org\/10.1016\/j.procs.2015.05.182","journal-title":"Procedia Comput. Sci."},{"key":"18_CR6","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1016\/j.knosys.2015.12.004","volume":"95","author":"I Dejanovi\u0107","year":"2016","unstructured":"Dejanovi\u0107, I., Milosavljevi\u0107, G., Vaderna, R.: Arpeggio: a flexible PEG parser for Python. Knowl. Based Syst. 95, 71\u201374 (2016). https:\/\/doi.org\/10.1016\/j.knosys.2015.12.004","journal-title":"Knowl. Based Syst."},{"key":"18_CR7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.knosys.2016.10.023","volume":"115","author":"I Dejanovi\u0107","year":"2017","unstructured":"Dejanovi\u0107, I., Vaderna, R., Milosavljevi\u0107, G., Vukovi\u0107, \u017d: TextX: a Python tool for domain-specific languages implementation. Knowl. Based Syst. 115, 1\u20134 (2017). https:\/\/doi.org\/10.1016\/j.knosys.2016.10.023","journal-title":"Knowl. Based Syst."},{"key":"18_CR8","doi-asserted-by":"publisher","unstructured":"Diercks, P., Gl\u00e4ser, D., L\u00fcnsdorf, O., Selzer, M., Flemisch, B., et\u00a0al.: Evaluation of tools for describing, reproducing and reusing scientific workflows, August 2023. https:\/\/doi.org\/10.48694\/INGGRID.3726","DOI":"10.48694\/INGGRID.3726"},{"issue":"4","key":"18_CR9","doi-asserted-by":"publisher","first-page":"241","DOI":"10.4173\/mic.2020.4.1","volume":"41","author":"P Fritzson","year":"2020","unstructured":"Fritzson, P., Pop, A., Abdelhak, K., Ashgar, A., Bachmann, B., et al.: The OpenModelica integrated environment for modeling, simulation, and model-based development. Model. Ident. Control Norwegian Res. Bull. 41(4), 241\u2013295 (2020). https:\/\/doi.org\/10.4173\/mic.2020.4.1","journal-title":"Model. Ident. Control Norwegian Res. Bull."},{"issue":"17","key":"18_CR10","doi-asserted-by":"publisher","first-page":"5037","DOI":"10.1002\/cpe.3505","volume":"27","author":"A Jain","year":"2015","unstructured":"Jain, A., Ong, S.P., Chen, W., Medasani, B., Qu, X., et al.: FireWorks: a dynamic workflow system designed for high-throughput applications. Concurrency Comput. Pract. Exp. 27(17), 5037\u20135059 (2015). https:\/\/doi.org\/10.1002\/cpe.3505","journal-title":"Concurrency Comput. Pract. Exp."},{"key":"18_CR11","unstructured":"Kelly, P.M.: Applying functional programming theory to the design of workflow engines. Ph.D. thesis, School of Computer Science, The University of Adelaide, January 2011"},{"issue":"16","key":"18_CR12","doi-asserted-by":"publisher","first-page":"1999","DOI":"10.1002\/cpe.1448","volume":"21","author":"PM Kelly","year":"2009","unstructured":"Kelly, P.M., Coddington, P.D., Wendelborn, A.L.: Lambda calculus as a workflow model. Concurrency Comput. Pract. Exp. 21(16), 1999\u20132017 (2009). https:\/\/doi.org\/10.1002\/cpe.1448","journal-title":"Concurrency Comput. Pract. Exp."},{"issue":"1","key":"18_CR13","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"G Kresse","year":"1996","unstructured":"Kresse, G., Furthm\u00fcller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6(1), 15\u201350 (1996). https:\/\/doi.org\/10.1016\/0927-0256(96)00008-0","journal-title":"Comput. Mater. Sci."},{"issue":"16","key":"18_CR14","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"G Kresse","year":"1996","unstructured":"Kresse, G., Furthm\u00fcller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54(16), 11169\u201311186 (1996). https:\/\/doi.org\/10.1103\/PhysRevB.54.11169","journal-title":"Phys. Rev. B"},{"issue":"1","key":"18_CR15","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","volume":"47","author":"G Kresse","year":"1993","unstructured":"Kresse, G., Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47(1), 558\u2013561 (1993). https:\/\/doi.org\/10.1103\/PhysRevB.47.558","journal-title":"Phys. Rev. B"},{"issue":"20","key":"18_CR16","doi-asserted-by":"publisher","first-page":"14251","DOI":"10.1103\/PhysRevB.49.14251","volume":"49","author":"G Kresse","year":"1994","unstructured":"Kresse, G., Hafner, J.: Ab initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium. Phys. Rev. B 49(20), 14251\u201314269 (1994). https:\/\/doi.org\/10.1103\/PhysRevB.49.14251","journal-title":"Phys. Rev. B"},{"issue":"27","key":"18_CR17","doi-asserted-by":"publisher","first-page":"273002","DOI":"10.1088\/1361-648X\/aa680e","volume":"29","author":"AH Larsen","year":"2017","unstructured":"Larsen, A.H., Mortensen, J.J., Blomqvist, J., Castelli, I.E., Christensen, R., et al.: The atomic simulation environment \u2013 a Python library for working with atoms. J. Phys.: Condens. Matter 29(27), 273002 (2017). https:\/\/doi.org\/10.1088\/1361-648X\/aa680e","journal-title":"J. Phys.: Condens. Matter"},{"key":"18_CR18","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/j.commatsci.2017.07.030","volume":"139","author":"K Mathew","year":"2017","unstructured":"Mathew, K., Montoya, J.H., Faghaninia, A., Dwarakanath, S., Aykol, M., et al.: Atomate: a high-level interface to generate, execute, and analyze computational materials science workflows. Comput. Mater. Sci. 139, 140\u2013152 (2017). https:\/\/doi.org\/10.1016\/j.commatsci.2017.07.030","journal-title":"Comput. Mater. Sci."},{"issue":"46","key":"18_CR19","doi-asserted-by":"publisher","first-page":"17886","DOI":"10.1021\/jp047349j","volume":"108","author":"JK N\u00f8rskov","year":"2004","unstructured":"N\u00f8rskov, J.K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J.R., et al.: Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 108(46), 17886\u201317892 (2004). https:\/\/doi.org\/10.1021\/jp047349j","journal-title":"J. Phys. Chem. B"},{"key":"18_CR20","doi-asserted-by":"publisher","first-page":"314","DOI":"10.1016\/j.commatsci.2012.10.028","volume":"68","author":"SP Ong","year":"2013","unstructured":"Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., et al.: Python Materials Genomics (pymatgen): a robust, open-source python library for materials analysis. Comput. Mater. Sci. 68, 314\u2013319 (2013). https:\/\/doi.org\/10.1016\/j.commatsci.2012.10.028","journal-title":"Comput. Mater. Sci."},{"key":"18_CR21","doi-asserted-by":"publisher","unstructured":"Palyart, M., Ober, I., Lugato, D., Bruel, J.M.: HPCML: a modeling language dedicated to high-performance scientific computing. In: Proceedings of the 1st International Workshop on Model-Driven Engineering for High Performance and CLoud Computing, MDHPCL 2012, pp. 6:1\u20136:6. ACM, New York, NY, USA (2012). https:\/\/doi.org\/10.1145\/2446224.2446230","DOI":"10.1145\/2446224.2446230"},{"key":"18_CR22","unstructured":"Pint Authors: Pint: makes units easy (2025). https:\/\/pint.readthedocs.io. Accessed 27 Jan 2025"},{"key":"18_CR23","doi-asserted-by":"publisher","unstructured":"Rabbi, F., MacCaull, W.: T$$_\\square $$: a domain specific language for rapid workflow development. In: France, R.B., Kazmeier, J., Breu, R., Atkinson, C. (eds.) Model Driven Engineering Languages and Systems. LNCS, vol.\u00a07590, pp. 36\u201352. Springer, Heidelberg (2012). https:\/\/doi.org\/10.1007\/978-3-642-33666-9_4","DOI":"10.1007\/978-3-642-33666-9_4"},{"key":"18_CR24","doi-asserted-by":"publisher","unstructured":"Roozmeh, M., Kondov, I.: Workflow generation with wfGenes. In: IEEE\/ACM Workflows in Support of Large-Scale Science (WORKS), pp. 9\u201316. Institute of Electrical and Electronics Engineers (IEEE) (2020). https:\/\/doi.org\/10.1109\/WORKS51914.2020.00007","DOI":"10.1109\/WORKS51914.2020.00007"},{"key":"18_CR25","doi-asserted-by":"publisher","unstructured":"Roozmeh, M., Kondov, I.: Automating and scaling task-level parallelism of tightly coupled models via code generation. In: Groen, D., de Mulatier, C., Paszynski, M., Krzhizhanovskaya, V.V., Dongarra, J.J., et\u00a0al. (eds.) Computational Science, ICCS 2022, vol. 13353, pp. 69\u201382. Springer, Cham (2022). https:\/\/doi.org\/10.1007\/978-3-031-08760-8_6","DOI":"10.1007\/978-3-031-08760-8_6"},{"key":"18_CR26","doi-asserted-by":"publisher","unstructured":"Rosen, A.S., Gallant, M., George, J., Riebesell, J., Sahasrabuddhe, H., et al.: Jobflow: computational workflows made simple. J. Open Source Softw. 9(93), 5995 (2024). https:\/\/doi.org\/10.21105\/joss.05995","DOI":"10.21105\/joss.05995"},{"issue":"4","key":"18_CR27","doi-asserted-by":"publisher","first-page":"2292","DOI":"10.1021\/acs.inorgchem.1c03665","volume":"61","author":"M Salmanion","year":"2022","unstructured":"Salmanion, M., Kondov, I., Vandichel, M., Aleshkevych, P., Najafpour, M.M.: Surprisingly low reactivity of layered manganese oxide toward water oxidation in Fe\/Ni-free electrolyte under alkaline conditions. Inorg. Chem. 61(4), 2292\u20132306 (2022). https:\/\/doi.org\/10.1021\/acs.inorgchem.1c03665","journal-title":"Inorg. Chem."},{"issue":"17","key":"18_CR28","doi-asserted-by":"publisher","first-page":"2102638","DOI":"10.1002\/aenm.202102638","volume":"12","author":"J Schaarschmidt","year":"2022","unstructured":"Schaarschmidt, J., Yuan, J., Strunk, T., Kondov, I., Huber, S.P., et al.: Workflow engineering in materials design within the BATTERY 2030 + Project. Adv. Energy Mater. 12(17), 2102638 (2022). https:\/\/doi.org\/10.1002\/aenm.202102638","journal-title":"Adv. Energy Mater."},{"key":"18_CR29","unstructured":"Simi\u0107, M., Bo\u0161kov, N., Kaplar, A., Dejanovic, I.: Kronos: a DSL for scheduled tasks based on textX. In: Zdravkovi\u0107, M., Konjovi\u0107, Z., Trajanovi\u0107, M. (eds.) ICIST 2017 Proceedings, pp. 358\u2013360 (2017)"},{"key":"18_CR30","unstructured":"Steinberg, D., Budinsky, F., Paternostro, M., Merks, E.: EMF: Eclipse Modeling Framework, 2nd edn. Eclipse Series, Addison-Wesley Professional (2008)"},{"key":"18_CR31","doi-asserted-by":"publisher","unstructured":"Vandichel, M., Laasonen, K., Kondov, I.: Oxygen evolution and reduction on Fe-doped NiOOH: influence of solvent, dopant position and reaction mechanism. Top. Catal. 63(9-10), 833\u2013845 (2020). https:\/\/doi.org\/10.1007\/s11244-020-01334-8","DOI":"10.1007\/s11244-020-01334-8"},{"key":"18_CR32","doi-asserted-by":"publisher","unstructured":"Vandichel, M., Laasonen, K., Kondov, I.: Oxygen evolution and reduction on Fe-doped NiOOH. Mater. Cloud Arch. 2022.93 (2022). https:\/\/doi.org\/10.24435\/materialscloud:wh-nv","DOI":"10.24435\/materialscloud:wh-nv"},{"key":"18_CR33","unstructured":"VirtMat Tools Team: Domain-specific language of the virtual research environment (2025). https:\/\/vre-language.readthedocs.io. Accessed 27 Jan 2025"},{"key":"18_CR34","unstructured":"VirtMat Tools Team: Middleware of the virtual research environment (2025). https:\/\/vre-middleware.readthedocs.io. Accessed 27 Jan 2025"},{"key":"18_CR35","unstructured":"VirtMat Tools Team: Oxycat: high-throughput design of OER and ORR (2025). https:\/\/gitlab.kit.edu\/kit\/virtmat-tools\/oxycat-use-case. Accessed 27 Jan 2025"},{"key":"18_CR36","unstructured":"Voelter, M.: DSL Engineering: Designing, Implementing and Using Domain-Specific Languages. CreateSpace Independent Publishing Platform (2013)"},{"issue":"1","key":"18_CR37","doi-asserted-by":"publisher","first-page":"160018","DOI":"10.1038\/sdata.2016.18","volume":"3","author":"MD Wilkinson","year":"2016","unstructured":"Wilkinson, M.D., Dumontier, M., Aalbersberg, I.J., Appleton, G., Axton, M., et al.: The FAIR guiding Principles for scientific data management and stewardship. Sci. Data 3(1), 160018 (2016). https:\/\/doi.org\/10.1038\/sdata.2016.18","journal-title":"Sci. Data"},{"issue":"7","key":"18_CR38","doi-asserted-by":"publisher","first-page":"5098","DOI":"10.1007\/s11227-019-02825-6","volume":"76","author":"F Wrede","year":"2019","unstructured":"Wrede, F., Rieger, C., Kuchen, H.: Generation of high-performance code based on a domain-specific language for algorithmic skeletons. J. Supercomput. 76(7), 5098\u20135116 (2019). https:\/\/doi.org\/10.1007\/s11227-019-02825-6","journal-title":"J. Supercomput."}],"container-title":["Lecture Notes in Computer Science","Computational Science \u2013 ICCS 2025 Workshops"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-031-97564-6_18","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,5]],"date-time":"2025-07-05T15:23:21Z","timestamp":1751729001000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/978-3-031-97564-6_18"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"ISBN":["9783031975639","9783031975646"],"references-count":38,"URL":"https:\/\/doi.org\/10.1007\/978-3-031-97564-6_18","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"value":"0302-9743","type":"print"},{"value":"1611-3349","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]},"assertion":[{"value":"6 July 2025","order":1,"name":"first_online","label":"First Online","group":{"name":"ChapterHistory","label":"Chapter History"}},{"value":"The authors have no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Disclosure of Interests"}},{"value":"ICCS","order":1,"name":"conference_acronym","label":"Conference Acronym","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"International Conference on Computational Science","order":2,"name":"conference_name","label":"Conference Name","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"Singapore","order":3,"name":"conference_city","label":"Conference City","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"Singapore","order":4,"name":"conference_country","label":"Conference Country","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"2025","order":5,"name":"conference_year","label":"Conference Year","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"7 July 2025","order":7,"name":"conference_start_date","label":"Conference Start Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"9 July 2025","order":8,"name":"conference_end_date","label":"Conference End Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"25","order":9,"name":"conference_number","label":"Conference Number","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"iccs-computsci2025","order":10,"name":"conference_id","label":"Conference ID","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"https:\/\/www.iccs-meeting.org\/iccs2025\/","order":11,"name":"conference_url","label":"Conference URL","group":{"name":"ConferenceInfo","label":"Conference Information"}}]}}