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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
13 stars 8 forks source link

Add support for nequip calculations #223

Open alinelena opened 3 months ago

ElliottKasoar commented 3 months ago

Did you say there are trained models we can use to test this?

From the calculator interface, it doesn't look like there's a default that can be automatically loaded like we have for the existing MLIPs.

alinelena commented 3 months ago

yes found some. https://pubs.aip.org/aip/jcp/article/160/15/154106/3282872/Global-machine-learning-potentials-for-molecular

ElliottKasoar commented 3 months ago

Great, thanks!

We should also update the README list of supported MLIPs to include it and ALIGNN, maybe in the same list but with an (experimental) label.

This should also be a good test of the dev tutorial, particularly as it's now a bit more complicated than when I originally added ALIGNN.