Reproducing the free energy of ice VII in the paper "The Phase Diagram of a Deep Potential Water Model"

Dear all,

I am currently attempting to reproduce the free energy of ice VII as reported in paper "The Phase Diagram of a Deep Potential Water Model". I have learned that the dpti package is capable of calculating the free energy of ice. However, due to network restrictions on our server, I am unable to install the dpti package. As a result, I have chosen to use the input files from the example folder to compute the free energy myself.

The results I have obtained do not match the values reported in the literature, so I think I should first reproduce each step of the hti process's free energy changes. Therefore, I would like to inquire if anyone is willing to share the results of the free energy changes at each step of the hti process (including lj_on, dp_on, lj+spring_off) ?

Thanks!

Start by reviewing the input files in the example folder and the hti stages named in the issue: lj_on, dp_on, and lj+spring_off. Compare the free-energy change from each stage with the reported literature values; done means the discrepancy is explained or the package behavior is shown to reproduce the reference results.

Written by the indexing model from the issue text.