Publications of Thomas Purcell

Journal Article (5)

Journal Article
Purcell, T.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M.: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022)
Journal Article
Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; 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, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; 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.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
Journal Article
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020)
Journal Article
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
Journal Article
Lenz, M.-O.; Purcell, T.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C.: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019)

Talk (1)

Purcell, T.: Machine-Learning Aided Approaches. Workshop, Capturing Anharmonic Vibrational Motion in First-Principles Simulations, Centre Européen de Calcul Atomique et Moléculaire (CECAM), Online Event (2021)

Working Paper (1)

Working Paper
Dean, J.; Scheffler, M.; Purcell, T.; Barabash, S. V.; Bhowmik, R.; Bazhirov, T.: Interpretable Machine Learning for Materials Design. (2021)
Go to Editor View