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Infrastructure for bespoke LJ parameter assignment based on QM calculations

Sophie Kantonen

• Concept is to reduce number of adjustable parameters by not having LJ types but instead to parameterize a mapping from QM to sigma & epsilon for each atom in the molecule. (https://bit.ly/2VnnIsE). See also D Coles’s methods.

Benchmark data

David Mobley

Super brief discussion (5 minutes or less) on coming up with benchmarking datasets to ensure we’re all on the same page. (Basically, just extend work done to select training data to also pick specific benchmarking data.)