Boltzmann weights

[hansen7]

Hi, there, thanks for sharing this work!

I've noticed that for some molecules (~265 in total), the summation of Boltzmann weights are larger than 1 (roughly doubles), any ideas?

The code to reproduce the above observations:

import json, numpy as np
mols = json.load(open("summarise.json"))

for mol in mols:
    if sum(mol['boltzmann_weight']) > 1.1:
        print(sum(mol['boltzmann_weight']))

1.9999999999999998
2.0000200000000015
2.0000199999999997
2.0000199999999997
2.00004
1.9999600000000002
2.0000200000000006
2.00008
1.9996600000000038
1.9999999999999998
1.999860000000001
1.9994800000000013
1.999880000000001
1.9998800000000023
2.0000199999999997
2.0
...

[simonaxelrod]

Well, I have no idea how some of the sums became 2. For now I'd suggest ignoring these molecules or dividing the Boltzmann weights by their sums. In the meantime I'll look into it and update the dataset accordingly