publication

Journal Article

D. Speckhard, C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).

MPG.PuRe

DOI

publisher-version

Journal Article

F. Schintke, K. Belhajjame, N.D. Mecquenem, D. Frantz, V.E. Guarino, M. Hilbrich, F. Lehmann, P. Missier, R. Sattler, J.A. Sparka, D. Speckhard, H. Stolte, A.D. Vu and U. Leser: Validity constraints for data analysis workflows. Future Generation Computer Systems 157, 82–97 (2024).

MPG.PuRe

DOI

Journal Article

C.W. Andersen, R. Armiento, E. Blokhin, G.J. Conduit, S. Dwaraknath, M.L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F.R. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M.K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A.J. Morris, A.A. Mostofi, K.A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu and X. Yang: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021).

MPG.PuRe

DOI

publisher-version

Talk

D. Speckhard:

MPG.PuRe

Talk

D. Speckhard:

MPG.PuRe

Working Paper

D. Speckhard, C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models., in press.

MPG.PuRe

pre-print

Publications of Daniel Speckhard

Journal Article (3)

Talk (2)

Working Paper (1)