Dataset Open Access
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)