Experiment/various-relaxations

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Branch used for experiments with relaxation packages: ASE EMT calculator, ALIGNN, M3GNet etc.

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Saving useful links for this task:

Interfacial Energy definition: https://www.diva-portal.org/smash/get/diva2:1603541/ATTACHMENT02.pdf

DFT studies of Mg/MgO interface(s) https://core.ac.uk/download/pdf/77003174.pdf

DFT studies of Cu interfaces: https://www.sciencedirect.com/science/article/pii/S2589152922000485

Surface energies for the periodic table elements: http://crystalium.materialsvirtuallab.org/

Ni-Graphene interface parameters, experiment https://pubs.rsc.org/en/content/articlelanding/2014/nr/c3nr05279f

ASE Atoms class capabilities https://wiki.fysik.dtu.dk/ase/ase/atoms.html#ase.Atoms.get_volume

ASE Optimizers: https://wiki.fysik.dtu.dk/ase/ase/optimize.html#preconditioned-optimizers

ASE Calculators: https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html

Using Lennard-Jones calculator with ASE: https://flare.readthedocs.io/en/latest/tutorials/ase.html#Step-3:-Set-up-DFT-calculator

Matgl Relaxer class sources: https://github.com/materialsvirtuallab/matgl/blob/c99288e49f3bb83bf3381888581a877c88ce96d7/src/matgl/ext/ase.py#L189