Scripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics". DOI: 10.1039/D1CS00884F
Please cite that paper if anything in this repo proves useful in your own work :-)
Due to the size limits on Github, we have uploaded the datasets to Electronic Research Data Archive (ERDA) at University of Copenhagen. They are available here: https://sid.erda.dk/cgi-sid/ls.py?share_id=A2ZlEW4jZW