diff --git a/examples/SiO2-LAMMPS/README.md b/examples/SiO2-LAMMPS/README.md index d955622..0ae327e 100644 --- a/examples/SiO2-LAMMPS/README.md +++ b/examples/SiO2-LAMMPS/README.md @@ -1,42 +1,111 @@ # 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 ```