Publications of Thomas Purcell

2022

Journal Article

Foppa, Lucas, Thomas Purcell, Sergey V. Levchenko, Matthias Scheffler and Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.

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Journal Article

Purcell, Thomas, Matthias Scheffler, Christian Carbogno and Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.

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2021

Journal Article

Andersen, Casper W., Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Roberto Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu and Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.

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2020

Journal Article

Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity measure for materials.

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Journal Article

Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: FHI-vibes: Ab Initio Vibrational Simulations.

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2019

Journal Article

Lenz, Maja-Olivia, Thomas Purcell, David Hicks, Stefano Curtarolo, Matthias Scheffler and Christian Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science.

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Talk (1)

2021

Talk

Purcell, Thomas: Machine-Learning Aided Approaches.

(Workshop, Capturing Anharmonic Vibrational Motion in First-Principles Simulations, Centre Européen de Calcul Atomique et Moléculaire (CECAM), Online Event, Dec 2021).

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Working Paper (3)

2023

Working Paper

Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.

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2022

Working Paper

Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity.

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2021

Working Paper

Dean, James, Matthias Scheffler, Thomas Purcell, Sergey V. Barabash, Rahul Bhowmik and Timur Bazhirov: Interpretable Machine Learning for Materials Design.

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