Debug the optimize_xtal function in lego module

[qzhu2017]

• Create a dataset
• Profile the time costs

[qzhu2017]

Remove isolated blocks.

[qzhu2017]

ase db dd2-wo-dim/mof-0.db -s age -c space_group_number,wps,x_init,x_opt |tail -15

Check the reproducibility....

203|['96g', '96g', '96g', '96g', '96g']  
[15.01481257  0.68        0.08        0.9         0.08        0.98  0.          0.22        0.1         0.62        0.48        0.74  0.64        0.06        0.46        0.26      ]
[15.83735221  0.72103876  0.          0.91124033  0.07317709  0.95760357 0.          0.2574067   0.09828797  0.66061246  0.50563893  0.73673373  0.63026628  0.0620633   0.45624615  0.26557163] 
                                                
 219|['96h', '96h', '96h', '96h', '48f'] 
[15.49068246  0.24        0.1         0.42        0.16        0.32 0.06        0.2         0.4         0.08        0.86        0.7  0.18        0.72      ]                         
[15.55441564  0.2601507   0.12531601  0.42187697  0.13733339  0.28778214  0.07460897  0.20022714  0.5035174   0.09068656  0.913971    0.727255  0.2099455   0.7036921 ]   
                                                                        
228|['192h', '192h', '192h']                      
[16.76727104  0.18        0.08        0.36        0.48        0.98  0.06        0.68        0.96        0.1       ]                                                                   
[20.27242222  0.18300432  0.06709804  0.35218387  0.53112541  0.94615959 0.03104379  0.71491439  0.87525733  0.1248181 ]  

[qzhu2017]

For mace, track the relaxed fmax and decide if it is needed to load the structure based on the fmax value.