Units

metatrain will always work with the units as provided by the user, and all logs will be in the same units. In other terms, metatrain does not perform any unit conversion. The only exception is the logging of energies in meV if the energies are declared to be in eV, for consistency with common practice and other codes.

Although not mandatory, the user is encouraged to specify the units of their datasets in the input files, so that the logs can be more informative and, more importantly, in order to make the resulting exported models usable in simulation engines (which instead require the units to be specified) without unpleasant surprises.