most citedLeveraging Domain Adaptation for Accurate Machine Learning Predictions of New Halide Perovskites

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cond-mat.mtrl-sci2024

BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

Cooper Tezak, Jacob Clary, Sophie Gerits +12

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent…

cond-mat.mtrl-sci2024★ 2 cited

Leveraging Domain Adaptation for Accurate Machine Learning Predictions of New Halide Perovskites

Dipannoy Das Gupta, Zachary J. L. Bare, Suxuen Yew +5

We combine graph neural networks (GNN) with an inexpensive and reliable structure generation approach based on the bond-valence method (BVM) to train accurate machine learning mode…