[Mixture] Phase 1 Benchmark Set Curation

[SimonBoothroyd]

Description

This PR implements the scripts which will be used to construct an initial benchmark set. This benchmark set is expected to be modest in size (~50 pure data points, ~120 mixture data points) so as to be able to rapidly assess the performance of optimisations, but will be complemented by further sets outlined in future PR's.

Plan for the Data Set

• We will be less systematic in the selection of those systems to include in the benchmark set, opting instead to aim to curate a set which has a diverse set of molecules with pure density, enthalpy of vaporization data points, and binary enthalpy of mixing, of excess molar volume, and binary mass density data points, without enforcing that substances must have all such be available to be included (as was the case for the training sets).

• In order to test how well each of the different produced force fields generalise, we initially aim to include binary mixtures of alcohols and alcohols, alcohols and esters (/ acids), and esters (/acids) and esters (/acids).

  • This will likely be expanded to ethers and other such additional moieties, however this will be done after this initial set has been benchmarked against.

• In an attempt to ensure that we are testing the performance of the refit parameters, rather than the full Parsley 1.0.0 force field, we will exclude any

  • aromatic compounds
  • compounds containing 3-4 membered rings.
  • compounds containing alkane chains greater than 6 atoms in length.

  again, this will likely be relaxed in future benchmark sets.

• This set will only contain mixtures whereby neither of the components appear in the training set. Future data sets may then be complement with mixtures which do partially contain training data to further explore interesting results highlighted by this initial set.

Status

• [x] Ready to go

[ocmadin]

• Are ethers included or excluded in this dataset? They're more similar than alkenes/aromatics but IMO they should still be in a separate set.
• I agree, it would be really nice to break down the mixture benchmarks by whether they have at least one component in the training set or not. This would give us good information about transferability of mixture properties.
• Since we have a lot of tert-butanol/ester data, it might be interesting to go ahead and benchmark all of those - just looking at those might give us an idea of a "spectrum" of transferability

[SimonBoothroyd]

For alcohol-alcohol mixtures, there

• is only data for binary mass density data for which both components in the system were in the training set.

• are 27 binary mass density, 11 enthalpy of mixing and 3 excess molar volume data points where one of the components are in the training set

• are 13 binary mass density, 4 enthalpy of mixing and 1 excess molar volume data points where neither of the components are in the training set