CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
214 stars 81 forks source link

A question about the command "nnp-prune sensitivity 0.5 max" in doc. #202

Open DongCG opened 3 months ago

DongCG commented 3 months ago

The question Dear n2p2 developers, I am reading the doc of n2p2 these days. When I tried to understand the command of "nnp-prune sensitivity", the doc tell me that the "nnp-prune sensitivity 0.5 max" means the threshold is set to 0.5% where 100% is equal to the total sum of all sensitivities. I wonder what does the "total sum of all sensitivities" mean? Does the 0.5 mean the program will delete the s.f.s whose sensitivities rank in the last 0.5%?

DongCG commented 2 months ago

It seems that I have understood the meaning. The sum of all the sensitivities of the s.f.s equals one, e.g. 100%. So, we can treat the sensitivity of each s.f. as the contribution to the total sensitivities, and the contribution of each s.f. can be regarded as proportion. The threhold of 0.5% means the contribution to the total sensitivities less than 0.5% will be discarded. The sensitivity here just likes the degree of rate control (DRC) in the microkinetic simulation, where the sum of DRCs of all elementary reactions is also 1.