Dataset Open Access

LDOS/SNAP data for MALA: Aluminium at 298K and 933K

Ellis, J. Austin; Fiedler, Lenz; Popoola, Gabriel A.; Modine, Normand A.; Stephens, John A.; Thompson, Aidan P.; Cangi, Attila; Rajamanickam, Siva

LDOS/SNAP data for MALA: Aluminium at 298K and 933K (liquid+solid).

 

Code development was done jointly by the authors.

The calculations have mainly been performed by:
DFT-MD snapshots / DFT calculations (LDOS data): N. A. Modine (at SNL)

SNAP data generation: A. P. Thompson (at SNL)

Neural network training: J. A. Ellis (ORNL, formerly SNL), G. A. Popoola (SNL), L. Fiedler (HZDR)

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