Benchmark toolkit

[pw0908]

Not necessarily something we need to build into Clapeyron, perhaps a separate repo would be better, but I think it would be pretty neat if we could automate the evaluation of any given thermodynamic model in Clapeyron using this published dataset:

https://pubs.acs.org/doi/10.1021/acs.iecr.0c01734

[longemen3000]

I was thinking about this, probably the fastest way would be to:

• create an struct containing the benchmark database (EoSBenchmarkDB or something like that), that can be instantiated from the supplementary excel file.
• define Estimation(model,toestimate,db::EoSBenchmarkDB) that creates an smart evaluation strategy and caches the scores (the scores have the shape of a 2d table with dimensions binary-comp x property)
• define some accessor functions for the score (score(db), score(db, BAC = 1), score(db,property = :bubble_point), score(db, pair = ["methane","ethane"]))

Also, if i remember correctly, in following papers the methodology for the benchmark evaluation is tweaked a little bit.

[longemen3000]

for example, https://doi.org/10.1021/acs.iecr.1c03003 has some modifications that in general lower the score in comparison with the original grading procedure.