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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
10 stars 7 forks source link

support calculator lists #240

Open alinelena opened 1 month ago

alinelena commented 1 month ago

will be nice to be able to support for a structure, structures calculator lists.

eg, I want to have for a system, energies, forces stresses with mace and sevennet we will need to think of best approach

ElliottKasoar commented 1 month ago

We may be able to extend/subclass one of the mixing calculator classes, or at least implement something similar to the Mixer base class, without the need for weights.