10.25950/79265377
Daniel S. Karls
Verification check of unit conversion v000
OpenKIM
2019
Software
OpenKIM
Verification Check
VC_128739598203_000
Daniel S. Karls
OpenKIM
2019
VC_128739598203_000
UnitConversion__VC_128739598203_000
https://openkim.org/cite/VC_128739598203_000
This verification check ensures that a model can properly convert units of length and energy. Working in one unit system, a random cluster of atoms is generated based on the smallest cutoff of the model such that the energy and/or forces (depending on what the model actually reports) are sizeable. Next, the model is reinitialized with a different set of registered units. The coordinates of the atoms in the cluster are rescaled to correspond to the new length units and the energy and/or forces are requested from the model once again. The energy and/or force returned by the model are then compared to a manual conversion of those originally returned (in the first set of units).