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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: waroquiers d. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
The Limited Predictive Power of the Pauling Rules.
George J, Waroquiers D, Di Stefano D, Petretto G, Rignanese GM, Hautier G. George J, et al. Among authors: waroquiers d. Angew Chem Int Ed Engl. 2020 May 4;59(19):7569-7575. doi: 10.1002/anie.202000829. Epub 2020 Mar 20. Angew Chem Int Ed Engl. 2020. PMID: 32065708 Free PMC article.
ChemEnv: a fast and robust coordination environment identification tool.
Waroquiers D, George J, Horton M, Schenk S, Persson KA, Rignanese GM, Gonze X, Hautier G. Waroquiers D, et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Aug 1;76(Pt 4):683-695. doi: 10.1107/S2052520620007994. Epub 2020 Jul 21. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020. PMID: 32831287 Free PMC article.