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prep for v0.1.7
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qzhu2017 committed May 16, 2021
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# Example of SNAP\_NN model for SiO2

## Remark
Last updated by Qiang Zhu on 2021/05/14.
Last updated by Qiang Zhu on 2021/05/15.

## Validation between python-ASE and lammps results

The `validate.py` will create a randomly perturbed low temperature quartz. Then it will perform a single point energy calculation from both `Python-ASE` and `LAMMPS` calcuator.
```
$ python validate.py
ASE calculator with pyxtal_ff force field
Energy: -69.641 eV
Forces (eV/A)
[[ 15.2541 3.0779 4.7569]
[ -4.7716 -0.4697 -0.1227]
[ 0.0284 -2.1275 0.4802]
[ -1.2777 -0.5880 -1.4686]
[ -2.9655 -0.2107 -0.4350]
[ -0.1211 0.0865 -0.4512]
[ -1.2014 -2.9408 2.1313]
[ -0.5169 0.0630 0.1996]
[ -4.4283 3.1093 -5.0904]]
Stresses (eV/A3)
[ 0.0351 -0.0396 -0.0558 0.0601 -0.0649 0.0105]
LAMMPS calculator with pyxtal_ff force field
Energy: -69.641 eV
Forces (eV/A)
[[ 15.2541 3.0779 4.7569]
[ -4.7716 -0.4697 -0.1227]
[ 0.0284 -2.1275 0.4802]
[ -1.2777 -0.5880 -1.4686]
[ -2.9655 -0.2107 -0.4350]
[ -0.1211 0.0865 -0.4512]
[ -1.2014 -2.9408 2.1313]
[ -0.5169 0.0630 0.1996]
[ -4.4283 3.1093 -5.0904]]
Stresses (eV/A3)
[ 0.0351 -0.0396 -0.0558 0.0601 -0.0649 0.0105]
$ python validate.py
0 -70.519 eV 10.096 GPa -0.000 0.000 0.000
1 -70.546 eV -1.734 GPa -0.000 0.000 0.000
2 -71.279 eV -9.867 GPa -0.000 0.000 0.000
3 -70.702 eV -6.009 GPa -0.000 0.000 0.000
4 -70.788 eV 3.982 GPa -0.000 0.000 0.000
5 -69.782 eV 15.722 GPa -0.000 0.000 0.000
6 -68.327 eV -8.730 GPa -0.000 0.000 0.000
7 -70.365 eV 7.364 GPa -0.000 0.000 0.000
8 -70.542 eV 8.580 GPa -0.000 0.000 0.000
9 -70.380 eV 7.165 GPa -0.000 0.000 0.000
10 -70.235 eV 11.854 GPa -0.000 0.000 0.000
11 -68.701 eV 6.382 GPa -0.000 0.000 0.000
12 -70.961 eV 0.135 GPa -0.000 0.000 0.000
13 -70.650 eV -3.724 GPa -0.000 0.000 0.000
14 -69.794 eV -9.020 GPa -0.000 0.000 0.000
15 -70.842 eV 2.502 GPa -0.000 0.000 0.000
16 -70.769 eV -5.322 GPa -0.000 0.000 0.000
17 -70.932 eV -6.308 GPa -0.000 0.000 0.000
18 -71.227 eV -3.553 GPa -0.000 0.000 0.000
19 -70.878 eV -2.071 GPa -0.000 0.000 0.000
20 -70.362 eV -9.680 GPa -0.000 0.000 0.000
21 -69.702 eV -15.947 GPa -0.000 0.000 0.000
22 -71.569 eV -3.130 GPa -0.000 0.000 0.000
23 -70.063 eV 10.560 GPa -0.000 0.000 0.000
24 -71.192 eV 1.404 GPa -0.000 0.000 0.000
25 -70.882 eV -4.023 GPa -0.000 0.000 0.000
26 -68.417 eV -2.536 GPa -0.000 0.000 0.000
27 -69.795 eV -7.097 GPa -0.000 0.000 0.000
28 -70.214 eV 3.638 GPa -0.000 0.000 0.000
29 -70.185 eV 0.942 GPa -0.000 0.000 0.000
30 -69.926 eV -8.565 GPa -0.000 0.000 0.000
31 -70.498 eV -13.113 GPa -0.000 0.000 0.000
32 -71.224 eV 0.173 GPa -0.000 0.000 0.000
33 -70.377 eV 14.227 GPa -0.000 0.000 0.000
34 -70.000 eV 8.857 GPa -0.000 0.000 0.000
35 -71.020 eV -3.931 GPa -0.000 0.000 0.000
36 -70.782 eV -9.606 GPa -0.000 0.000 0.000
37 -69.043 eV 9.404 GPa -0.000 0.000 0.000
38 -69.834 eV -2.453 GPa -0.000 0.000 0.000
39 -69.563 eV -1.909 GPa -0.000 0.000 0.000
40 -68.724 eV 5.850 GPa -0.000 0.000 0.000
41 -70.557 eV -12.715 GPa -0.000 0.000 0.000
42 -70.612 eV 5.554 GPa -0.000 0.000 0.000
43 -70.715 eV -0.760 GPa -0.000 0.000 0.000
44 -69.371 eV 1.158 GPa -0.000 0.000 0.000
45 -68.342 eV 25.840 GPa -0.000 0.000 0.000
46 -71.131 eV -7.328 GPa -0.000 0.000 0.000
47 -70.153 eV 14.631 GPa -0.000 0.000 0.000
48 -70.324 eV -2.766 GPa -0.000 0.000 0.000
49 -70.434 eV 0.652 GPa -0.000 0.000 0.000
50 -70.445 eV 3.928 GPa -0.000 0.000 0.000
51 -71.447 eV 10.117 GPa -0.000 0.000 0.000
52 -70.243 eV -3.913 GPa -0.000 0.000 0.000
53 -71.220 eV -3.851 GPa -0.000 0.000 0.000
54 -69.584 eV 13.706 GPa -0.000 0.000 0.000
55 -69.461 eV 4.783 GPa -0.000 0.000 0.000
56 -70.792 eV 0.992 GPa -0.000 0.000 0.000
57 -69.974 eV 4.514 GPa -0.000 0.000 0.000
58 -71.322 eV -13.461 GPa -0.000 0.000 0.000
59 -69.951 eV 10.823 GPa -0.000 0.000 0.000
60 -70.277 eV -0.960 GPa -0.000 0.000 0.000
61 -70.335 eV -1.590 GPa -0.000 0.000 0.000
62 -68.929 eV 6.850 GPa -0.000 0.000 0.000
63 -70.678 eV 4.950 GPa -0.000 0.000 0.000
64 -71.111 eV -5.110 GPa -0.000 0.000 0.000
65 -71.017 eV -14.001 GPa -0.000 0.000 0.000
66 -70.807 eV 3.867 GPa -0.000 0.000 0.000
67 -70.260 eV 6.551 GPa -0.000 0.000 0.000
68 -70.814 eV 0.561 GPa -0.000 0.000 0.000
69 -69.447 eV 7.154 GPa -0.000 0.000 0.000
70 -71.447 eV -1.544 GPa -0.000 0.000 0.000
71 -69.444 eV 4.473 GPa -0.000 0.000 0.000
72 -68.145 eV 17.049 GPa -0.000 0.000 0.000
73 -70.217 eV -3.566 GPa -0.000 0.000 0.000
74 -70.815 eV -1.255 GPa -0.000 0.000 0.000
75 -69.551 eV 17.907 GPa -0.000 0.000 0.000
76 -70.591 eV 1.246 GPa -0.000 0.000 0.000
77 -69.817 eV 15.800 GPa -0.000 0.000 0.000
78 -70.833 eV 1.406 GPa -0.000 0.000 0.000
79 -71.121 eV -1.086 GPa -0.000 0.000 0.000
80 -70.914 eV 2.206 GPa -0.000 0.000 0.000
81 -70.410 eV 10.980 GPa -0.000 0.000 0.000
82 -69.463 eV 20.723 GPa -0.000 0.000 0.000
83 -68.974 eV 22.939 GPa -0.000 0.000 0.000
84 -69.650 eV 4.776 GPa -0.000 0.000 0.000
85 -70.461 eV 14.448 GPa -0.000 0.000 0.000
86 -69.465 eV -0.230 GPa -0.000 0.000 0.000
87 -69.963 eV 3.716 GPa -0.000 0.000 0.000
88 -70.444 eV -0.715 GPa -0.000 0.000 0.000
89 -70.718 eV -7.326 GPa -0.000 0.000 0.000
90 -71.031 eV 0.935 GPa -0.000 0.000 0.000
91 -71.075 eV -14.377 GPa -0.000 0.000 0.000
92 -70.975 eV 3.358 GPa -0.000 0.000 0.000
93 -71.486 eV -6.912 GPa -0.000 0.000 0.000
94 -70.626 eV 4.055 GPa -0.000 0.000 0.000
95 -71.000 eV 0.222 GPa -0.000 0.000 0.000
96 -70.723 eV 4.908 GPa -0.000 0.000 0.000
97 -70.310 eV 8.572 GPa -0.000 0.000 0.000
98 -70.945 eV -8.216 GPa -0.000 0.000 0.000
99 -71.533 eV -7.014 GPa -0.000 0.000 0.000
```

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