Page Comparison

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• 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.

Chosen Alcohol-Ester

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Study Benchmark Set

The results shown in the page where generated against a data set which contained

• ~110 pure data points (~60:40 split of

  Mathinline
  host 9e5865a8-c37e-3de7-b41a-1ad417a001db body \rho(pure)

  and

  Mathinline
  host 9e5865a8-c37e-3de7-b41a-1ad417a001db body --uriencoded--H_%7Bvap%7D

  , ambient condtions) where none of the substances appeared in the test set.

• ~320 mixture data points (with roughly equal numbers of

  Mathinline
  host 9e5865a8-c37e-3de7-b41a-1ad417a001db body --uriencoded--H_%7Bmix%7D

  ,

  Mathinline
  host 9e5865a8-c37e-3de7-b41a-1ad417a001db body \rho(x)

  and

  Mathinline
  host 9e5865a8-c37e-3de7-b41a-1ad417a001db body --uriencoded--V_%7Bexcess%7D(x)

  data points, ambient conditions, three compositions (~25%, ~50%, ~75%) per pair). This included mixtures where neither component appeared in the test set, and alcohol-alcohol and ester-ester mixtures where both components appeared in the test set (the train set only included alcohol-ester mixtures)
  

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