Name: ANI-Al NC2021-train
License: CC-BY-4.0

Dataset

ANI-Al_NC2021-train

Download Original Data Files 38.7 MB

Download Dataset Parquet Files 18.2 MB

Download Dataset XYZ Files 12.5 MB

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Species content of dataset

Name :

ANI-Al_NC2021-train

Authors :

Justin S. Smith, Benjamin Nebgen, Nithin Mathew, Jie Chen, Nicholas Lubbers, Leonid Burakovsky, Sergei Tretiak, Hai Ah Nam, Timothy Germann, Saryu Fensin, Kipton Barros

Description :

Approximately 2800 configurations from a train 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 :

https://doi.org/10.60732/af254882 https://commons.datacite.org/doi.org/10.60732/af254882

Cite As :

Smith, J. S., Nebgen, B., Mathew, N., Chen, J., Lubbers, N., Burakovsky, L., Tretiak, S., Nam, H. A., Germann, T., Fensin, S., and Barros, K. "ANI-Al NC2021-train." ColabFit, 2023. https://doi.org/10.60732/af254882.

ColabFit ID :

DS_tz8gsj3xi2g4_0

Extended ID :

ANI-Al_NC2021-train__Smith-Nebgen-Mathew-Chen-Lubbers-Burakovsky-Tretiak-Nam-Germann-Fensin-Barros__DS_tz8gsj3xi2g4_0

Date Added :

2023-03-08

License :

CC-BY-4.0

Downloads :

Num. Configurations :

2,779

Num. Atoms :

363,129

Calculated Property Types :

atomic_forces energy

Elements :

Al (100.0%)

Methods :

DFT-PBE

Software :

Quantum ESPRESSO

Publication Link :

https://doi.org/10.1038/s41467-021-21376-0

Data Source Link :

https://github.com/atomistic-ml/ani-al

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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