dpgen could only generate few candidates

[theAfish]

Hi all, here I am again.

Recently I encountered the problem that in each iteration, there are only 0-4 candidates in model_devi task that were chosen to take the fp task, as shown in the figure below:

The structure I used to generate the dataset and to be explored in model_devi process is shown below:

The parameters were set with reference to the official CH4 case and some papers, using a descriptor net of [240,240,240], a fitting net of [25,50,100]. "sel" was determined with r_cut. And the detailed param.json, parameters for init_bulk (init_param.json), the model_devi.out, lcurve.out, and INCAR files for md and single-point calculations are attached below.
param.json.txt
init_param.json.txt
model_devi.out.txt
lcurve.out.txt
INCAR_md.txt
INCAR.txt

Can anyone help me to find out where I need to improve? Thank you!

[njzjz]

Your stop_batch is only 10,000, which is too small.

[theAfish]

Thank you very much! And I also found another problem: since the organic part has a large range of motion, it easily has almost all configurations failed in the model_devi parts and left only a few configurations to be explored, causing the trained model to fail to predict models in the following iterations. So I decided to set the f_trust_lo and f_trust_hi to 0.1 and 0.6 (rather than set f_trust_hi = 3 * f_trust_lo). It seems to work for this system.

[jdichongxin]

Thank you very much! And I also found another problem: since the organic part has a large range of motion, it easily has almost all configurations failed in the model_devi parts and left only a few configurations to be explored, causing the trained model to fail to predict models in the following iterations. So I decided to set the f_trust_lo and f_trust_hi to 0.1 and 0.6 (rather than set f_trust_hi = 3 * f_trust_lo). It seems to work for this system.

Interesting discussion, my current system is melt slag, dpgen has a 99% failure rate. I should probably increase the f_hi value in response to the rapid ion migration at high temperatures.