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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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Add tmqm dataset #623

Closed sgugler closed 2 months ago

sgugler commented 2 months ago

Together with Stefaan I wrote a loader for the tmQM data set.

In line 192 we made a setup --analogous to the materials project dataset code-- to pass a string as a property (usually an identifying code of the molecule in a data base).

I tested this locally with a script and it worked. What is missing is a way to do it with yaml from the CLI.

Stefaanhess commented 2 months ago

thanks for the contribution. we can add the config file later