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Page 1
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
Evans ML, Bergsma J, Merkys A, Andersen CW, Andersson OB, Beltrán D, Blokhin E, Boland TM, Castañeda Balderas R, Choudhary K, Díaz Díaz A, Domínguez García R, Eckert H, Eimre K, Fuentes Montero ME, Krajewski AM, Mortensen JJ, Nápoles Duarte JM, Pietryga J, Qi J, Trejo Carrillo FJ, Vaitkus A, Yu J, Zettel A, de Castro PB, Carlsson J, Cerqueira TFT, Divilov S, Hajiyani H, Hanke F, Jose K, Oses C, Riebesell J, Schmidt J, Winston D, Xie C, Yang X, Bonella S, Botti S, Curtarolo S, Draxl C, Fuentes Cobas LE, Hospital A, Liu ZK, Marques MAL, Marzari N, Morris AJ, Ong SP, Orozco M, Persson KA, Thygesen KS, Wolverton C, Scheidgen M, Toher C, Conduit GJ, Pizzi G, Gražulis S, Rignanese GM, Armiento R. Evans ML, et al. Among authors: scheidgen m. Digit Discov. 2024 Apr 18;3(8):1509-1533. doi: 10.1039/d4dd00039k. eCollection 2024 Aug 7. Digit Discov. 2024. PMID: 39118978 Free PMC article.
Shared metadata for data-centric materials science.
Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, Cozzini S, Curtarolo S, Draxl C, Dwaraknath S, Fekete Á, Kermode J, Koch CT, Kühbach M, Ladines AN, Lambrix P, Himmer MO, Levchenko SV, Oliveira M, Michalchuk A, Miller RE, Onat B, Pavone P, Pizzi G, Regler B, Rignanese GM, Schaarschmidt J, Scheidgen M, Schneidewind A, Sheveleva T, Su C, Usvyat D, Valsson O, Wöll C, Scheffler M. Ghiringhelli LM, et al. Among authors: scheidgen m. Sci Data. 2023 Sep 14;10(1):626. doi: 10.1038/s41597-023-02501-8. Sci Data. 2023. PMID: 37709811 Free PMC article.
FAIR data enabling new horizons for materials research.
Scheffler M, Aeschlimann M, Albrecht M, Bereau T, Bungartz HJ, Felser C, Greiner M, Groß A, Koch CT, Kremer K, Nagel WE, Scheidgen M, Wöll C, Draxl C. Scheffler M, et al. Among authors: scheidgen m. Nature. 2022 Apr;604(7907):635-642. doi: 10.1038/s41586-022-04501-x. Epub 2022 Apr 27. Nature. 2022. PMID: 35478233 Review.
OPTIMADE, an API for exchanging materials data.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, Talirz L, Toher C, Winston D, Aversa R, Choudhary K, Colinet P, Curtarolo S, Di Stefano D, Draxl C, Er S, Esters M, Fornari M, Giantomassi M, Govoni M, Hautier G, Hegde V, Horton MK, Huck P, Huhs G, Hummelshøj J, Kariryaa A, Kozinsky B, Kumbhar S, Liu M, Marzari N, Morris AJ, Mostofi AA, Persson KA, Petretto G, Purcell T, Ricci F, Rose F, Scheffler M, Speckhard D, Uhrin M, Vaitkus A, Villars P, Waroquiers D, Wolverton C, Wu M, Yang X. Andersen CW, et al. Among authors: scheidgen m. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
An open-source, end-to-end workflow for multidimensional photoemission spectroscopy.
Xian RP, Acremann Y, Agustsson SY, Dendzik M, Bühlmann K, Curcio D, Kutnyakhov D, Pressacco F, Heber M, Dong S, Pincelli T, Demsar J, Wurth W, Hofmann P, Wolf M, Scheidgen M, Rettig L, Ernstorfer R. Xian RP, et al. Among authors: scheidgen m. Sci Data. 2020 Dec 17;7(1):442. doi: 10.1038/s41597-020-00769-8. Sci Data. 2020. PMID: 33335108 Free PMC article.