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cond-mat.mtrl-sci2020★ 68 cited
IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations
Jakob Timmermann, Florian Kraushofer, Nikolaus Resch +11
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated…
physics.comp-ph2020
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke, Christian Kunkel, Dorothea Golze +5
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets w…