Abstract:In this work, we present a systematic procedure to build phase diagrams for chemically relevant properties by the use of a semi-supervised machine learning technique called uncertainty sampling. Concretely, we focus on ground state spin multiplicity and chemical bonding properties. As a first step, we have obtained single-eutectic-point-containing solid–liquid systems that have been suitable for contrasting the validity of this approach. Once this was settled, on the one hand, we built magnetic phase diagrams … Show more
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