Datasets for Benchmarking Machine Learning Models for Accelerated Search of Fast Ionic Conductors

Artem Dembitskiy, Roman A. Eremin, Innokentiy S. Humonen, Semen Budennyy, Stanislav Fedotov, Dmitry Aksyonov

Keywords: GNN, uMLIP, Li-ion, benchmark, dataset

TL;DR: We present datasets for benchmarking machine learning models for predicting energetics and geometry of Li-ion migration in crystals

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Submission Number: 147