Publications of Thomas Purcell

Journal Article (5)

2022
Journal Article
T. Purcell, M. Scheffler, C. Carbogno and L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).
2021
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).
2020
Journal Article
F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).
Journal Article
F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).
2019
Journal Article
M.-O. Lenz, T. Purcell, D. Hicks, S. Curtarolo, M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).

Talk (1)

2021

Working Paper (1)

2021
Working Paper
J. Dean, M. Scheffler, T. Purcell, S.V. Barabash, R. Bhowmik and T. Bazhirov: Interpretable Machine Learning for Materials Design., in press.
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