108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.848600 0.000000 0.000000 }, { 0.000000 11.295600 0.000000 }, { 0.000000 -0.337041 14.745449 }] Zn 9.093409 8.504580 1.951560 0.955223 Zn 1.106983 8.268686 4.552805 0.931832 Zn 4.169109 8.270299 5.421164 0.955223 Zn 6.031283 8.506194 2.819920 0.931832 Zn 0.755191 2.453979 12.793889 0.955223 Zn 8.741617 2.689873 10.192644 0.931832 Zn 5.679491 2.688260 9.324285 0.955223 Zn 3.817317 2.452365 11.925529 0.931832 Zn 0.000000 5.647800 0.000000 0.955121 Zn 4.924300 -0.168520 7.372725 0.955121 Zn 0.000000 0.000000 0.000000 0.959370 Zn 4.924300 5.479280 7.372725 0.959370 H 7.461299 9.424662 5.452867 0.032905 H 0.548567 5.306389 3.817597 0.034360 H 6.079541 6.233594 0.760865 0.035844 H 1.958887 11.008167 3.333946 0.031076 H 1.518654 7.541293 13.673455 0.031745 H 6.966900 0.033334 0.370111 0.036695 H 2.536999 7.350217 1.919857 0.032905 H 5.472867 0.172890 3.555128 0.034360 H 1.155241 10.541286 6.611859 0.035844 H 6.883187 5.766712 4.038778 0.031076 H 6.442954 8.896546 8.444719 0.031745 H 2.042600 5.445946 7.002614 0.036695 H 2.387301 1.533897 9.292582 0.032905 H 9.300033 5.652170 10.927852 0.034360 H 3.769059 4.724965 13.984584 0.035845 H 7.889713 -0.049608 11.411503 0.031076 H 8.329946 3.417266 1.071994 0.031745 H 2.881700 10.925225 14.375338 0.036695 H 7.311601 3.608342 12.825592 0.032905 H 4.375733 10.785669 11.190321 0.034360 H 8.693359 0.417273 8.133590 0.035845 H 2.965413 5.191847 10.706671 0.031076 H 3.405646 2.062013 6.300730 0.031745 H 7.806000 5.512613 7.742835 0.036695 C 8.178277 9.154751 4.892098 0.532004 C 0.280685 5.785526 3.042723 0.529346 C 7.004324 6.439478 0.826630 0.528209 C 1.343349 10.707833 2.676004 0.527509 C 0.977966 8.052365 14.263863 0.541054 C 7.135311 10.574756 0.922328 0.534393 C 3.253977 7.620128 2.480627 0.532004 C 5.204985 10.989354 4.330001 0.529346 C 2.080024 10.335402 6.546095 0.528209 C 6.267649 6.067047 4.696720 0.527509 C 5.902266 8.385473 7.854311 0.541054 C 2.211011 6.200124 6.450397 0.534392 C 1.670323 1.803808 9.853351 0.532004 C 9.567915 5.173033 11.702726 0.529346 C 2.844276 4.519081 13.918819 0.528209 C 8.505251 0.250726 12.069445 0.527509 C 8.870634 2.906194 0.481586 0.541054 C 2.713289 0.383803 13.823121 0.534393 C 6.594623 3.338431 12.264822 0.532004 C 4.643615 -0.030795 10.415448 0.529346 C 7.768576 0.623157 8.199354 0.528209 C 3.580951 4.891512 10.048729 0.527509 C 3.946334 2.573086 6.891138 0.541054 C 7.637589 4.758435 8.295052 0.534393 O 7.916994 9.002340 3.653185 -0.544446 O 9.286048 8.983143 5.436942 -0.495994 O 0.122911 7.033042 3.174843 -0.545346 O 0.122418 5.125067 2.010100 -0.502032 O 7.340556 7.363221 1.652375 -0.545348 O 7.778129 5.792654 0.106757 -0.492848 O 0.815661 9.563021 2.868875 -0.549261 O 1.138104 0.167615 1.725218 -0.487767 O 0.241488 7.731789 0.343127 -0.550314 O 1.053308 9.271792 14.162119 -0.495337 O 8.345211 10.157702 0.972610 -0.536063 O 6.161777 10.093633 1.522173 -0.494683 O 2.992694 7.772540 3.719540 -0.544446 O 4.361748 7.791737 1.935783 -0.495994 O 5.047211 9.741838 4.197882 -0.545346 O 5.046718 0.354212 5.362625 -0.502032 O 2.416256 9.411658 5.720349 -0.545348 O 2.853829 10.982225 7.265967 -0.492848 O 5.739961 7.211859 4.503850 -0.549261 O 6.062404 5.311665 5.647507 -0.487767 O 5.165788 9.043090 7.029598 -0.550314 O 5.977608 7.166047 7.956054 -0.495337 O 3.420911 6.617177 6.400115 -0.536063 O 1.237477 6.681247 5.850552 -0.494683 O 1.931606 1.956219 11.092264 -0.544446 O 0.562552 1.975416 9.308507 -0.495995 O 9.725689 3.925517 11.570606 -0.545346 O 9.726182 5.833492 12.735349 -0.502032 O 2.508044 3.595338 13.093074 -0.545348 O 2.070471 5.165905 14.638692 -0.492848 O 9.032939 1.395538 11.876574 -0.549261 O 8.710496 10.790944 13.020231 -0.487767 O 9.607112 3.226770 14.402322 -0.550314 O 8.795292 1.686767 0.583330 -0.495337 O 1.503389 0.800857 13.772839 -0.536063 O 3.686823 0.864926 13.223276 -0.494683 O 6.855906 3.186019 11.025909 -0.544446 O 5.486852 3.166822 12.809666 -0.495994 O 4.801389 1.216721 10.547567 -0.545346 O 4.801882 10.604347 9.382824 -0.502032 O 7.432344 1.546901 9.025100 -0.545348 O 6.994771 -0.023666 7.479482 -0.492848 O 4.108639 3.746700 10.241599 -0.549261 O 3.786196 5.646894 9.097942 -0.487767 O 4.682812 1.915469 7.715851 -0.550314 O 3.870992 3.792512 6.789395 -0.495337 O 6.427689 4.341382 8.345334 -0.536063 O 8.611123 4.277312 8.894897 -0.494683 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 9.093409 8.504580 1.951560 0.955223 73.601818 0.15128882E+04 0.46062466E+05 15.872569 13.995369 0.190625 1.931165 0.997591 45.360608 124.730088 0.414355 0.485504 -1.080093 -0.006644 -0.001746 0.011523 0.013415 0.001909 0.004862 -0.000459 0.022563 0.015218 -0.014020 0.001847 0.012172 17.556282 18.919285 -0.681434 -0.461616 16.321986 -0.317093 17.427575 0.000000 2 Zn 1.106983 8.268686 4.552805 0.931832 88.205223 0.17341789E+04 0.54325943E+05 17.149662 14.455175 0.224940 1.940946 0.997085 45.500736 124.594416 0.432722 0.451839 -1.105891 -0.003235 -0.007438 0.003648 0.008894 0.021026 -0.003898 -0.000741 0.031555 0.050655 -0.034752 0.013530 0.021222 19.896306 24.211198 -0.502427 4.783390 15.534350 0.065149 19.943370 0.000002 3 Zn 4.169109 8.270299 5.421164 0.955223 73.601818 0.15128881E+04 0.46062465E+05 15.872569 13.995369 0.190625 1.931165 0.997591 45.360608 124.730089 0.414355 0.485504 -1.080093 -0.006644 0.001746 -0.011523 0.013415 -0.001909 -0.004862 -0.000459 0.022563 0.015218 -0.014020 0.001847 0.012172 17.556283 18.919291 0.681428 0.461617 16.321980 -0.317098 17.427577 0.000000 4 Zn 6.031283 8.506194 2.819920 0.931832 88.205204 0.17341789E+04 0.54325946E+05 17.149661 14.455176 0.224940 1.940946 0.997085 45.500736 124.594416 0.432722 0.451839 -1.105891 -0.003235 0.007438 -0.003648 0.008894 -0.021026 0.003898 -0.000741 0.031555 0.050655 -0.034752 0.013530 0.021222 19.896303 24.211191 0.502431 -4.783385 15.534350 0.065147 19.943368 0.000002 5 Zn 0.755191 2.453979 12.793889 0.955223 73.601816 0.15128881E+04 0.46062465E+05 15.872569 13.995369 0.190625 1.931165 0.997591 45.360609 124.730093 0.414355 0.485504 -1.080093 0.006644 0.001746 -0.011523 0.013415 0.001909 0.004862 -0.000459 0.022563 0.015218 -0.014020 0.001847 0.012172 17.556282 18.919285 -0.681434 -0.461616 16.321986 -0.317093 17.427576 0.000000 6 Zn 8.741617 2.689873 10.192644 0.931832 88.205222 0.17341788E+04 0.54325941E+05 17.149662 14.455175 0.224940 1.940946 0.997085 45.500736 124.594417 0.432722 0.451839 -1.105891 0.003235 0.007438 -0.003648 0.008894 0.021026 -0.003898 -0.000741 0.031555 0.050655 -0.034752 0.013530 0.021222 19.896306 24.211199 -0.502427 4.783390 15.534350 0.065149 19.943370 0.000002 7 Zn 5.679491 2.688260 9.324285 0.955223 73.601821 0.15128882E+04 0.46062468E+05 15.872569 13.995369 0.190625 1.931165 0.997591 45.360609 124.730092 0.414355 0.485504 -1.080093 0.006644 -0.001746 0.011523 0.013415 -0.001909 -0.004862 -0.000459 0.022563 0.015218 -0.014020 0.001847 0.012172 17.556283 18.919292 0.681429 0.461617 16.321982 -0.317096 17.427576 0.000000 8 Zn 3.817317 2.452365 11.925529 0.931832 88.205206 0.17341790E+04 0.54325948E+05 17.149661 14.455176 0.224940 1.940946 0.997085 45.500736 124.594416 0.432722 0.451839 -1.105891 0.003235 -0.007438 0.003648 0.008894 -0.021026 0.003898 -0.000741 0.031555 0.050655 -0.034752 0.013530 0.021222 19.896303 24.211191 0.502431 -4.783385 15.534350 0.065147 19.943369 0.000002 9 Zn 0.000000 5.647800 0.000000 0.955121 82.621602 0.16632715E+04 0.51604683E+05 16.725727 14.398225 0.203087 1.941339 0.996830 44.956969 122.831933 0.422371 0.467397 -1.095700 -0.000000 0.000000 0.000000 0.000000 0.011119 0.030719 -0.024959 -0.016935 -0.065253 -0.052751 0.020920 0.031831 18.972113 16.449869 -0.302933 -0.894874 22.284118 4.552992 18.182351 0.000002 10 Zn 4.924300 -0.168520 7.372725 0.955121 82.621640 0.16632715E+04 0.51604685E+05 16.725731 14.398225 0.203087 1.941339 0.996830 44.956969 122.831932 0.422371 0.467397 -1.095700 -0.000000 -0.000000 0.000000 0.000000 -0.011119 -0.030719 -0.024959 -0.016936 -0.065252 -0.052751 0.020920 0.031831 18.972120 16.449875 0.302937 0.894877 22.284117 4.552993 18.182366 0.000002 11 Zn 0.000000 0.000000 0.000000 0.959370 89.521162 0.17726994E+04 0.55718813E+05 17.143589 14.497198 0.221527 1.946557 0.996933 44.811811 122.054902 0.438304 0.444595 -1.112754 0.000000 -0.000000 -0.000000 0.000000 0.015731 -0.017023 0.044686 0.037001 -0.023066 -0.062304 0.028101 0.034203 19.722743 17.017376 0.315643 -0.905175 23.016093 -5.826979 19.134761 0.000002 12 Zn 4.924300 5.479280 7.372725 0.959370 89.521191 0.17726993E+04 0.55718809E+05 17.143591 14.497197 0.221527 1.946557 0.996933 44.811811 122.054902 0.438304 0.444595 -1.112754 0.000000 -0.000000 -0.000000 0.000000 -0.015731 0.017023 0.044686 0.037001 -0.023066 -0.062304 0.028101 0.034203 19.722749 17.017383 -0.315646 0.905175 23.016101 -5.826986 19.134762 0.000002 13 H 7.461299 9.424662 5.452867 0.032905 1.235553 0.87411387E+01 0.88440921E+02 1.944087 1.752651 -1.262231 2.256472 0.993941 4.085799 11.919760 0.459374 1.317815 -0.698138 -0.046972 0.018354 0.039152 0.063845 -0.004407 -0.005917 -0.004317 0.005219 0.003001 -0.009944 0.002430 0.007514 2.062979 2.496543 -0.323900 -0.672968 1.600032 0.288996 2.092361 0.000001 14 H 0.548567 5.306389 3.817597 0.034360 1.347238 0.99914235E+01 0.10126408E+03 1.842356 1.716375 -0.872093 2.434110 0.998945 3.524453 9.278286 0.546575 1.105677 -0.752957 0.018358 -0.036887 0.048756 0.063834 -0.005228 0.001739 -0.009139 -0.011164 -0.011165 -0.009117 -0.005090 0.014207 1.880840 1.538349 -0.117917 0.328531 1.738271 -0.397347 2.365902 0.000000 15 H 6.079541 6.233594 0.760865 0.035844 1.332089 0.96760567E+01 0.98001199E+02 1.874978 1.721544 -0.924324 2.409744 0.998481 3.637479 9.804823 0.526507 1.148601 -0.740368 -0.060814 -0.016197 -0.009997 0.063723 0.009245 0.003458 0.000213 0.003373 -0.005747 -0.009064 -0.001907 0.010971 1.936877 2.748211 0.192755 0.055729 1.534369 0.150228 1.528051 0.000001 16 H 1.958887 11.008167 3.333946 0.031076 1.317709 0.96384218E+01 0.97667056E+02 1.879229 1.732810 -0.738767 2.496290 0.999505 3.609106 9.777074 0.517412 1.168228 -0.736166 0.042184 0.024791 0.039006 0.062574 0.005364 0.005450 0.004932 0.001442 -0.008987 -0.006909 -0.003911 0.010820 1.941789 2.035336 0.220346 0.669141 1.581294 0.172862 2.208738 0.000001 17 H 1.518654 7.541293 13.673455 0.031745 1.466413 0.10979463E+02 0.11459180E+03 1.990099 1.828679 -1.094481 2.330806 0.996944 3.729855 10.153735 0.513817 1.142155 -0.742574 0.039349 -0.026993 -0.045763 0.066115 -0.001461 -0.015829 0.001288 0.010336 0.012899 -0.012188 -0.007452 0.019640 2.059778 1.878759 -0.383785 -0.385079 2.299117 0.507267 2.001459 0.000001 18 H 6.966900 0.033334 0.370111 0.036695 1.414240 0.10310959E+02 0.10659354E+03 1.982878 1.800392 -1.131860 2.318905 0.996163 3.790074 10.477676 0.502583 1.178871 -0.732191 -0.018804 0.052039 -0.037383 0.066777 -0.010117 0.003171 -0.009263 -0.003715 -0.007734 -0.011369 -0.004790 0.016159 2.076549 1.698462 -0.058857 0.046634 2.440548 -0.770573 2.090636 0.000001 19 H 2.536999 7.350217 1.919857 0.032905 1.235554 0.87411424E+01 0.88440968E+02 1.944088 1.752652 -1.262231 2.256472 0.993941 4.085799 11.919761 0.459374 1.317815 -0.698138 -0.046972 -0.018354 -0.039152 0.063845 0.004407 0.005917 -0.004317 0.005219 0.003001 -0.009944 0.002430 0.007514 2.062979 2.496542 0.323900 0.672969 1.600033 0.288997 2.092363 0.000001 20 H 5.472867 0.172890 3.555128 0.034360 1.347237 0.99914093E+01 0.10126390E+03 1.842354 1.716373 -0.872093 2.434110 0.998945 3.524453 9.278284 0.546575 1.105676 -0.752957 0.018358 0.036887 -0.048756 0.063834 0.005228 -0.001739 -0.009139 -0.011164 -0.011165 -0.009117 -0.005090 0.014207 1.880839 1.538348 0.117917 -0.328531 1.738269 -0.397347 2.365900 0.000000 21 H 1.155241 10.541286 6.611859 0.035844 1.332089 0.96760517E+01 0.98001139E+02 1.874977 1.721544 -0.924324 2.409744 0.998481 3.637478 9.804821 0.526507 1.148601 -0.740368 -0.060814 0.016197 0.009997 0.063723 -0.009245 -0.003458 0.000213 0.003373 -0.005747 -0.009064 -0.001907 0.010971 1.936877 2.748211 -0.192754 -0.055728 1.534369 0.150227 1.528051 0.000001 22 H 6.883187 5.766712 4.038778 0.031076 1.317709 0.96384198E+01 0.97667028E+02 1.879229 1.732810 -0.738767 2.496290 0.999505 3.609105 9.777070 0.517412 1.168228 -0.736166 0.042184 -0.024791 -0.039006 0.062574 -0.005364 -0.005450 0.004932 0.001442 -0.008987 -0.006909 -0.003911 0.010820 1.941789 2.035335 -0.220347 -0.669140 1.581295 0.172863 2.208737 0.000001 23 H 6.442954 8.896546 8.444719 0.031745 1.466414 0.10979469E+02 0.11459189E+03 1.990100 1.828679 -1.094481 2.330806 0.996944 3.729855 10.153736 0.513817 1.142155 -0.742574 0.039349 0.026993 0.045763 0.066115 0.001461 0.015829 0.001288 0.010336 0.012899 -0.012188 -0.007452 0.019640 2.059780 1.878760 0.383786 0.385079 2.299120 0.507268 2.001459 0.000001 24 H 2.042600 5.445946 7.002614 0.036695 1.414240 0.10310959E+02 0.10659354E+03 1.982878 1.800392 -1.131860 2.318905 0.996163 3.790074 10.477677 0.502583 1.178871 -0.732191 -0.018804 -0.052039 0.037383 0.066777 0.010117 -0.003171 -0.009263 -0.003715 -0.007734 -0.011369 -0.004790 0.016159 2.076549 1.698462 0.058857 -0.046634 2.440548 -0.770573 2.090637 0.000001 25 H 2.387301 1.533897 9.292582 0.032905 1.235554 0.87411397E+01 0.88440930E+02 1.944087 1.752651 -1.262231 2.256472 0.993941 4.085799 11.919759 0.459374 1.317814 -0.698138 0.046972 -0.018354 -0.039152 0.063845 -0.004407 -0.005917 -0.004317 0.005219 0.003001 -0.009944 0.002430 0.007514 2.062978 2.496542 -0.323900 -0.672968 1.600032 0.288996 2.092361 0.000001 26 H 9.300033 5.652170 10.927852 0.034360 1.347238 0.99914258E+01 0.10126410E+03 1.842355 1.716374 -0.872093 2.434110 0.998945 3.524454 9.278286 0.546576 1.105676 -0.752957 -0.018358 0.036887 -0.048756 0.063834 -0.005228 0.001739 -0.009139 -0.011164 -0.011165 -0.009117 -0.005090 0.014207 1.880840 1.538348 -0.117917 0.328531 1.738270 -0.397347 2.365901 0.000000 27 H 3.769059 4.724965 13.984584 0.035845 1.332088 0.96760467E+01 0.98001076E+02 1.874977 1.721543 -0.924324 2.409745 0.998481 3.637477 9.804818 0.526507 1.148601 -0.740368 0.060814 0.016197 0.009997 0.063723 0.009245 0.003458 0.000213 0.003373 -0.005747 -0.009064 -0.001907 0.010971 1.936876 2.748210 0.192754 0.055729 1.534369 0.150228 1.528051 0.000001 28 H 7.889713 -0.049608 11.411503 0.031076 1.317709 0.96384174E+01 0.97667001E+02 1.879229 1.732810 -0.738767 2.496290 0.999505 3.609105 9.777071 0.517412 1.168228 -0.736166 -0.042184 -0.024791 -0.039006 0.062574 0.005364 0.005450 0.004932 0.001442 -0.008987 -0.006909 -0.003911 0.010820 1.941789 2.035336 0.220346 0.669140 1.581294 0.172862 2.208737 0.000001 29 H 8.329946 3.417266 1.071994 0.031745 1.466413 0.10979463E+02 0.11459180E+03 1.990099 1.828679 -1.094481 2.330806 0.996944 3.729855 10.153735 0.513817 1.142155 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6.639717 0.455499 2.217301 0.998132 26.188596 67.191356 0.745318 0.354926 -1.144156 0.021189 -0.044797 0.009769 0.050509 -0.008575 -0.078058 -0.004943 -0.048596 -0.106718 -0.101043 0.041969 0.059074 9.900271 5.728942 -0.118709 0.365191 18.319505 -1.396806 5.652366 0.000000 107 O 6.427689 4.341382 8.345334 -0.536063 39.457778 0.61501387E+03 0.15306182E+05 9.258938 7.729506 -0.223630 1.981782 0.995348 27.892376 74.855803 0.675576 0.364292 -1.133640 0.061475 0.012707 0.001778 0.062799 0.019363 -0.012961 0.049474 0.058521 -0.017379 -0.071791 0.033339 0.038452 10.252853 13.874750 1.369565 1.062208 9.492140 -2.624473 7.391668 -0.000000 108 O 8.611123 4.277312 8.894897 -0.494683 32.588495 0.44826471E+03 0.10265921E+05 8.005518 6.466603 0.530559 2.239110 0.998801 26.057193 66.189755 0.764528 0.349824 -1.149890 -0.047659 -0.002920 -0.016200 0.050422 -0.068814 0.043511 0.036007 -0.007235 0.100409 -0.108088 0.050032 0.058056 9.043734 10.723524 -2.750994 4.011028 7.428931 -3.155567 8.978748 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000112 The total net atomic charge of the unit cell is 0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 30692 The rms potential error without charges in kcal/mol is= 3.11905 The rms potential error with partial charges in kcal/mol is= 0.80724 The RRMSE value at monopole order= 0.25881 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79294 The RRMSE value at monopole order with cloud penetration is= 0.25423 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70415 The RRMSE value at dipole order= 0.22576 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68599 The RRMSE value at dipole order with cloud penetration= 0.21994 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.