ANI-Al_NC2021-test

Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training and testing an ANI neural network model.

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Bibliographische Detailangaben
Hauptverfasser:	Smith, Justin S., Nebgen, Benjamin, Nithin Mathew, Chen, Jie, Lubbers, Nicholas, Burakovsky, Leonid, Tretiak, Sergei, Nam, Hai Ah, Germann, Timothy, Saryu Fensin, Kipton Barros
Format:	Dataset
Sprache:	eng
Schlagworte:	AgPd_NPJ_2021 ColabFit Dataset https://id.loc.gov/authorities/subjects/sh85079324.html https://id.loc.gov/authorities/subjects/sh85082094.html Machine Learning Materials Science Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics
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Beschreibung
Zusammenfassung:	Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training and testing an ANI neural network model.
DOI:	10.60732/d1e27447