76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.643500 0.000000 0.000000 }, { 0.000000 9.840000 0.000000 }, { -2.126646 0.000000 14.631254 }] Gd 5.152867 0.443194 9.352590 2.067696 Gd 3.122414 5.363194 12.594291 2.067690 Gd 0.363965 9.396806 5.278810 2.067652 Gd 2.394440 4.476806 2.036963 2.067690 H 3.671496 2.968728 7.091769 0.096746 H 4.962047 6.038808 9.298162 0.129643 H 5.318156 6.004368 5.312608 0.101527 H 6.730431 7.888728 0.223858 0.096746 H 3.313234 1.118808 12.648719 0.129641 H 5.083771 1.084368 2.003019 0.101526 H 1.845358 6.871272 7.539485 0.096745 H 0.554807 3.801192 5.333092 0.129645 H 0.198698 3.835632 9.318646 0.101527 H -1.213577 1.951272 14.407396 0.096746 H 2.203620 8.721192 1.982535 0.129645 H 0.433083 8.755632 12.628235 0.101524 C 4.076950 3.804144 7.141954 0.079746 C 4.291267 4.350264 8.396730 -0.089089 C 4.854425 5.615688 8.476763 -0.068898 C 5.253778 6.233640 7.301581 -0.078395 C 5.030193 5.592072 6.094795 0.055364 C 3.892244 3.568968 9.611710 0.682635 C 5.900774 7.591560 7.325430 0.716161 C 2.345246 9.529056 7.886539 0.516543 C 6.324977 8.724144 0.173673 0.079747 C 3.984014 9.270264 13.550151 -0.089091 C 3.420856 0.695688 13.470118 -0.068902 C 5.148149 1.313640 0.014046 -0.078391 C 5.371734 0.672072 1.220832 0.055367 C 4.383037 8.488968 12.335171 0.682638 C 4.501153 2.671560 -0.009803 0.716194 C -1.713465 4.609056 14.060342 0.516535 C 1.439904 6.035856 7.489300 0.079740 C 1.225587 5.489736 6.234524 -0.089089 C 0.662429 4.224312 6.154491 -0.068899 C 0.263076 3.606360 7.329673 -0.078393 C 0.486661 4.247928 8.536459 0.055365 C 1.624610 6.271032 5.019544 0.682633 C -0.383920 2.248440 7.305824 0.716189 C 3.171608 0.310944 6.744715 0.516540 C -0.808123 1.115856 14.457581 0.079744 C 1.532840 0.569736 1.081103 -0.089083 C 2.095998 9.144312 1.161136 -0.068899 C 2.495351 8.526360 -0.014046 -0.078392 C 0.145120 9.167928 13.410422 0.055360 C 1.133817 1.351032 2.296083 0.682618 C 3.142347 7.168440 0.009803 0.716194 C 7.230319 5.230944 0.570912 0.516534 N 4.417355 4.403006 6.004228 -0.279523 N 5.984572 9.323006 1.311399 -0.279521 N 1.099499 5.436994 8.627026 -0.279527 N -0.467718 0.516994 13.319855 -0.279535 O 3.716360 2.322043 9.464519 -0.680511 O 3.759502 4.165469 10.693252 -0.680116 O 5.732523 8.284296 8.351520 -0.680447 O 6.561068 7.929761 6.326993 -0.696224 O 2.918313 9.367483 8.986955 -0.584453 O 1.159246 9.218801 7.618055 -0.608346 O 4.558921 7.242043 12.482362 -0.680510 O 4.515779 9.085469 11.253629 -0.680126 O 2.542758 3.364296 13.595361 -0.680448 O 3.840859 3.009761 0.988634 -0.696313 O 5.356968 4.447483 12.959926 -0.584467 O -0.527465 4.298801 14.328826 -0.608316 O 1.800494 7.517957 5.166735 -0.680510 O 1.757352 5.674531 3.938002 -0.680114 O -0.215669 1.555704 6.279734 -0.680438 O -1.044214 1.910239 8.304261 -0.696313 O 2.598541 0.472517 5.644299 -0.584489 O 4.357608 0.621199 7.013199 -0.608319 O 0.957933 2.597957 2.148892 -0.680521 O 1.001075 0.754531 3.377625 -0.680089 O 2.974096 6.475704 1.035893 -0.680446 O 1.675995 6.830239 13.642620 -0.696317 O 0.159886 5.392517 1.671328 -0.584462 O 6.044319 5.541199 0.302428 -0.608317 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 Gd 5.152867 0.443194 9.352590 2.067696 146.906168 0.33214105E+04 0.11609667E+06 18.724622 15.909836 1.523248 2.216770 0.998235 78.449007 190.905210 0.613153 0.285785 -1.307440 0.008872 -0.014179 0.009700 0.019335 -0.023456 0.046475 0.016390 0.049066 -0.182821 -0.083436 0.007885 0.075551 20.934596 17.674059 1.677174 -1.869185 23.361291 -2.751006 21.768438 -0.000004 2 Gd 3.122414 5.363194 12.594291 2.067690 146.907820 0.33214550E+04 0.11609865E+06 18.724784 15.909961 1.523213 2.216758 0.998235 78.449278 190.906387 0.613149 0.285786 -1.307439 -0.008872 -0.014180 -0.009693 0.019332 0.023459 0.046473 -0.016384 0.049064 -0.182798 -0.083427 0.007879 0.075549 20.934788 17.674224 -1.677215 -1.869195 23.361523 2.751036 21.768617 -0.000004 3 Gd 0.363965 9.396806 5.278810 2.067652 146.918510 0.33218120E+04 0.11611455E+06 18.725892 15.911017 1.522774 2.216611 0.998236 78.451139 190.915389 0.613116 0.285793 -1.307427 -0.008756 0.014226 -0.009718 0.019325 -0.023521 0.046571 0.016422 0.049133 -0.182570 -0.083461 0.007838 0.075623 20.935938 17.675926 1.677359 -1.868942 23.363431 -2.750097 21.768458 -0.000004 4 Gd 2.394440 4.476806 2.036963 2.067690 146.907338 0.33214418E+04 0.11609807E+06 18.724738 15.909925 1.523225 2.216762 0.998235 78.449228 190.906140 0.613150 0.285786 -1.307439 0.008871 0.014178 0.009694 0.019331 0.023455 0.046474 -0.016386 0.049069 -0.182797 -0.083428 0.007879 0.075549 20.934749 17.674159 -1.677184 -1.869178 23.361399 2.751052 21.768688 -0.000004 5 H 3.671496 2.968728 7.091769 0.096746 0.989514 0.70887752E+01 0.68792169E+02 1.749714 1.638863 -1.254178 2.283923 0.993809 3.858890 11.416256 0.444215 1.420840 -0.677855 -0.018173 -0.042133 -0.007223 0.046450 0.013354 -0.000273 0.007374 -0.005331 -0.004048 -0.014859 -0.001268 0.016127 1.804550 1.614974 0.424245 0.041299 2.374023 0.053678 1.424652 0.000001 6 H 4.962047 6.038808 9.298162 0.129643 1.010630 0.76733916E+01 0.75584228E+02 1.749884 1.690165 -1.280075 2.290460 0.994385 3.653436 10.716419 0.445410 1.396053 -0.684189 0.007182 0.019314 0.033291 0.039152 -0.000129 0.008633 0.005391 -0.001460 0.012419 -0.009918 -0.001614 0.011533 1.754347 1.438076 0.097423 0.039711 1.702279 0.312135 2.122686 0.000000 7 H 5.318156 6.004368 5.312608 0.101527 1.108025 0.82437127E+01 0.81510661E+02 1.772375 1.684137 -0.880581 2.462719 0.998938 3.480365 9.766825 0.480122 1.290218 -0.707737 0.013486 0.016998 -0.039629 0.045180 -0.001351 -0.005516 -0.003155 -0.004160 0.042187 -0.011054 -0.004631 0.015686 1.791727 1.591832 0.185974 -0.241369 1.649587 -0.346900 2.133763 0.000002 8 H 6.730431 7.888728 0.223858 0.096746 0.989513 0.70887708E+01 0.68792130E+02 1.749715 1.638863 -1.254180 2.283922 0.993809 3.858892 11.416270 0.444214 1.420842 -0.677855 0.018173 -0.042133 0.007223 0.046450 -0.013354 -0.000273 -0.007373 -0.005330 -0.004048 -0.014859 -0.001268 0.016127 1.804550 1.614975 -0.424245 0.041300 2.374024 -0.053680 1.424652 0.000001 9 H 3.313234 1.118808 12.648719 0.129641 1.010640 0.76734907E+01 0.75585433E+02 1.749894 1.690174 -1.280080 2.290456 0.994385 3.653460 10.716499 0.445410 1.396050 -0.684189 -0.007182 0.019314 -0.033290 0.039152 0.000129 0.008633 -0.005391 -0.001460 0.012420 -0.009918 -0.001614 0.011533 1.754356 1.438083 -0.097424 0.039712 1.702288 -0.312137 2.122698 0.000000 10 H 5.083771 1.084368 2.003019 0.101526 1.108021 0.82436660E+01 0.81510075E+02 1.772370 1.684132 -0.880572 2.462723 0.998938 3.480356 9.766789 0.480122 1.290218 -0.707737 -0.013487 0.016999 0.039627 0.045179 0.001348 -0.005515 0.003154 -0.004162 0.042184 -0.011052 -0.004631 0.015684 1.791722 1.591827 -0.185973 -0.241369 1.649582 0.346899 2.133757 0.000002 11 H 1.845358 6.871272 7.539485 0.096745 0.989519 0.70888266E+01 0.68792828E+02 1.749723 1.638871 -1.254197 2.283914 0.993809 3.858912 11.416353 0.444213 1.420844 -0.677854 0.018174 0.042133 0.007222 0.046450 0.013354 -0.000274 0.007374 -0.005333 -0.004049 -0.014859 -0.001268 0.016127 1.804559 1.614982 0.424247 0.041300 2.374037 0.053679 1.424658 0.000001 12 H 0.554807 3.801192 5.333092 0.129645 1.010630 0.76733895E+01 0.75584202E+02 1.749884 1.690165 -1.280087 2.290456 0.994385 3.653432 10.716407 0.445410 1.396053 -0.684189 -0.007182 -0.019314 -0.033291 0.039152 -0.000129 0.008633 0.005391 -0.001460 0.012418 -0.009919 -0.001614 0.011533 1.754348 1.438076 0.097423 0.039712 1.702279 0.312134 2.122689 0.000000 13 H 0.198698 3.835632 9.318646 0.101527 1.108015 0.82436183E+01 0.81509505E+02 1.772365 1.684128 -0.880566 2.462727 0.998938 3.480351 9.766776 0.480122 1.290220 -0.707736 -0.013488 -0.016999 0.039627 0.045180 -0.001348 -0.005515 -0.003154 -0.004162 0.042182 -0.011052 -0.004631 0.015684 1.791717 1.591824 0.185973 -0.241367 1.649579 -0.346897 2.133748 0.000002 14 H -1.213577 1.951272 14.407396 0.096746 0.989514 0.70887796E+01 0.68792254E+02 1.749717 1.638865 -1.254185 2.283920 0.993809 3.858901 11.416309 0.444213 1.420844 -0.677855 -0.018173 0.042133 -0.007222 0.046450 -0.013354 -0.000273 -0.007373 -0.005330 -0.004049 -0.014859 -0.001268 0.016127 1.804553 1.614977 -0.424246 0.041299 2.374028 -0.053678 1.424653 0.000001 15 H 2.203620 8.721192 1.982535 0.129645 1.010622 0.76733068E+01 0.75583123E+02 1.749870 1.690152 -1.280075 2.290461 0.994386 3.653404 10.716278 0.445414 1.396047 -0.684190 0.007181 -0.019314 0.033291 0.039152 0.000130 0.008633 -0.005392 -0.001460 0.012421 -0.009919 -0.001614 0.011533 1.754333 1.438066 -0.097422 0.039713 1.702267 -0.312133 2.122668 0.000000 16 H 0.433083 8.755632 12.628235 0.101524 1.108036 0.82438177E+01 0.81511993E+02 1.772388 1.684149 -0.880585 2.462714 0.998938 3.480396 9.766943 0.480119 1.290221 -0.707736 0.013487 -0.016999 -0.039626 0.045179 0.001349 -0.005515 0.003154 -0.004162 0.042183 -0.011053 -0.004631 0.015684 1.791740 1.591844 -0.185977 -0.241371 1.649599 0.346904 2.133777 0.000002 17 C 4.076950 3.804144 7.141954 0.079746 25.073833 0.37318326E+03 0.85693686E+04 7.869853 6.790602 -0.404675 1.885436 0.996963 27.743016 82.682034 0.575644 0.463368 -1.021106 0.020808 0.017352 -0.025792 0.037408 -0.032861 -0.001197 0.013044 0.038778 -0.258234 -0.087657 0.006124 0.081533 8.302273 6.109812 2.371495 -0.316369 9.498011 -0.719162 9.298997 0.000004 18 C 4.291267 4.350264 8.396730 -0.089089 35.216405 0.49403447E+03 0.11973378E+05 9.432359 7.488638 -0.129082 1.961348 0.998510 28.598838 83.056197 0.593700 0.425677 -1.060006 0.019473 0.031126 -0.023123 0.043390 -0.006719 0.005378 0.017630 0.004439 -0.043579 -0.026704 0.009710 0.016994 10.648543 6.933233 3.333798 -1.310772 12.128392 -2.459534 12.884005 -0.000000 19 C 4.854425 5.615688 8.476763 -0.068898 29.685430 0.43440398E+03 0.10301679E+05 8.586327 7.158963 -0.165234 1.933322 0.999024 29.423164 87.449423 0.583787 0.442423 -1.038958 -0.000525 -0.003288 -0.016181 0.016520 -0.040772 0.025963 0.008711 0.057641 -0.073087 -0.052960 -0.013326 0.066286 9.319976 6.735679 3.456648 -1.318099 11.735506 -1.493628 9.488743 0.000001 20 C 5.253778 6.233640 7.301581 -0.078395 34.186207 0.46771326E+03 0.11133092E+05 9.166478 7.207550 0.117589 2.047723 0.999149 27.663959 78.503463 0.617793 0.416511 -1.070411 -0.020034 -0.038244 0.017180 0.046466 -0.020441 -0.007893 0.001423 0.031644 0.017671 -0.028937 0.003046 0.025891 10.520805 7.793523 4.937721 -0.884067 14.465960 -0.663059 9.302933 0.000002 21 C 5.030193 5.592072 6.094795 0.055364 25.069752 0.36691753E+03 0.83355847E+04 7.639478 6.571936 -0.063444 1.984352 0.998970 27.419380 79.574158 0.610786 0.441417 -1.040304 -0.016039 -0.027552 0.005601 0.032369 -0.061240 -0.019419 -0.042455 0.068226 -0.043575 -0.091066 0.013408 0.077658 8.017012 6.479878 2.941038 -0.293463 9.285629 -0.078485 8.285529 0.000003 22 C 3.892244 3.568968 9.611710 0.682635 22.483363 0.23373147E+03 0.48006472E+04 7.500670 5.563759 -0.423384 1.931576 0.998362 22.095315 63.392122 0.600444 0.496650 -0.998119 -0.031002 -0.042365 0.067938 0.085857 0.021635 0.052367 -0.000074 0.166540 -0.114532 -0.069738 -0.052251 0.121989 8.567935 4.633568 0.706230 -1.383922 9.756040 0.110676 11.314197 0.000003 23 C 5.900774 7.591560 7.325430 0.716161 20.183109 0.21965132E+03 0.44544624E+04 7.126601 5.470058 -0.456900 1.938605 0.997732 21.518151 61.912742 0.591239 0.510836 -0.988325 0.040512 0.066463 0.005680 0.078044 -0.053819 0.063101 -0.030274 0.115241 -0.014848 -0.076980 -0.043295 0.120274 8.108786 6.970598 2.408703 -2.083571 10.275022 0.704577 7.080737 0.000005 24 C 2.345246 9.529056 7.886539 0.516543 22.576806 0.26753396E+03 0.56363856E+04 7.285612 5.793848 0.091371 2.083641 0.999521 23.099710 65.315490 0.617871 0.470529 -1.020175 -0.080787 -0.056896 0.111515 0.148994 -0.070398 -0.034793 0.057015 -0.192803 -0.189148 -0.099770 -0.069388 0.169159 8.064799 10.374704 1.974450 1.991558 5.603303 -0.591071 8.216391 0.000006 25 C 6.324977 8.724144 0.173673 0.079747 25.073829 0.37318344E+03 0.85693743E+04 7.869857 6.790607 -0.404677 1.885436 0.996963 27.743013 82.682057 0.575643 0.463368 -1.021105 -0.020808 0.017353 0.025792 0.037407 0.032860 -0.001196 -0.013043 0.038777 -0.258233 -0.087656 0.006124 0.081532 8.302272 6.109813 -2.371491 -0.316368 9.498007 0.719151 9.298995 0.000004 26 C 3.984014 9.270264 13.550151 -0.089091 35.216476 0.49403583E+03 0.11973421E+05 9.432375 7.488650 -0.129086 1.961346 0.998510 28.598896 83.056450 0.593699 0.425677 -1.060005 -0.019473 0.031126 0.023123 0.043391 0.006719 0.005377 -0.017630 0.004438 -0.043577 -0.026703 0.009710 0.016993 10.648558 6.933244 -3.333804 -1.310772 12.128414 2.459534 12.884014 -0.000000 27 C 3.420856 0.695688 13.470118 -0.068902 29.685582 0.43440668E+03 0.10301759E+05 8.586355 7.158984 -0.165235 1.933319 0.999024 29.423278 87.449843 0.583786 0.442423 -1.038958 0.000526 -0.003289 0.016181 0.016520 0.040772 0.025963 -0.008712 0.057642 -0.073083 -0.052960 -0.013325 0.066285 9.320006 6.735701 -3.456662 -1.318105 11.735545 1.493640 9.488772 0.000001 28 C 5.148149 1.313640 0.014046 -0.078391 34.185848 0.46770831E+03 0.11132939E+05 9.166408 7.207504 0.117610 2.047732 0.999149 27.663770 78.502689 0.617796 0.416510 -1.070412 0.020031 -0.038243 -0.017176 0.046463 0.020437 -0.007899 -0.001417 0.031648 0.017673 -0.028937 0.003045 0.025892 10.520712 7.793453 -4.937661 -0.884078 14.465804 0.663088 9.302880 0.000002 29 C 5.371734 0.672072 1.220832 0.055367 25.069585 0.36691471E+03 0.83355002E+04 7.639436 6.571904 -0.063436 1.984357 0.998970 27.419221 79.573466 0.610789 0.441417 -1.040305 0.016037 -0.027549 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-0.011737 0.036895 0.044779 -0.044500 -0.264558 -0.111449 0.033004 0.078445 10.893114 16.580826 2.873538 2.927946 8.738105 0.763821 7.360411 -0.000001 71 O 0.957933 2.597957 2.148892 -0.680521 42.106416 0.65252992E+03 0.16459024E+05 9.565869 7.916055 0.381608 2.139388 0.997626 29.687100 79.842700 0.674301 0.360121 -1.138499 -0.103038 -0.071406 -0.005991 0.125506 -0.019665 0.032796 -0.039756 0.040960 -0.173652 -0.080284 0.006362 0.073922 10.519699 6.407568 -0.710027 -0.083167 17.755887 -1.131748 7.395640 -0.000000 72 O 1.001075 0.754531 3.377625 -0.680089 52.817725 0.70604256E+03 0.18194891E+05 11.231923 8.307692 0.131702 2.055672 0.995951 30.152374 82.436627 0.648375 0.366574 -1.131481 0.067187 0.089455 -0.054808 0.124580 -0.012815 0.035603 -0.029775 0.136433 -0.027001 -0.076844 -0.012606 0.089450 13.265389 6.934047 0.636080 -1.771454 9.714610 -5.641290 23.147509 -0.000000 73 O 2.974096 6.475704 1.035893 -0.680446 42.289748 0.67140680E+03 0.17107655E+05 9.693627 8.111746 0.111213 2.052268 0.996228 30.010942 81.923709 0.654074 0.367514 -1.129331 0.032681 0.083508 -0.041806 0.098941 0.050105 0.033877 -0.002165 0.076359 0.060825 -0.076336 0.005633 0.070702 10.535410 7.527879 1.378886 -1.718694 13.324310 -5.054943 10.754042 0.000000 74 O 1.675995 6.830239 13.642620 -0.696317 43.726316 0.68305741E+03 0.17485265E+05 9.945737 8.187052 0.088431 2.042203 0.995879 30.259293 82.881767 0.650222 0.367984 -1.128601 -0.042736 0.047209 0.076693 0.099684 0.029376 0.022189 0.021051 0.117257 0.019670 -0.072075 -0.001001 0.073076 11.180126 12.958123 -3.889074 -5.147534 10.017216 2.860240 10.565039 -0.000000 75 O 0.159886 5.392517 1.671328 -0.584462 36.389694 0.55819799E+03 0.13539884E+05 8.661541 7.317113 0.454288 2.178716 0.998719 28.253702 74.503413 0.702032 0.359685 -1.138906 -0.099266 0.034849 -0.015244 0.106304 0.057780 0.057590 -0.036767 -0.091061 0.005263 -0.114254 0.040048 0.074206 9.417098 9.380119 -0.386517 4.319639 6.508952 0.362369 12.362222 0.000000 76 O 6.044319 5.541199 0.302428 -0.608317 42.251340 0.67137655E+03 0.17106162E+05 9.748214 8.174613 0.070315 2.043614 0.996381 29.588868 80.761658 0.644051 0.373250 -1.125003 0.041547 0.012600 0.100601 0.109570 0.011739 0.036893 -0.044781 -0.044501 -0.264580 -0.111455 0.033005 0.078450 10.893135 16.580811 -2.873547 2.927960 8.738140 -0.763834 7.360455 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000086 The total net atomic charge of the unit cell is -0.000003 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= 1348 The rms potential error without charges in kcal/mol is= 4.06469 The rms potential error with partial charges in kcal/mol is= 1.58811 The RRMSE value at monopole order= 0.39071 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58012 The RRMSE value at monopole order with cloud penetration is= 0.38874 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73545 The RRMSE value at dipole order= 0.18094 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72789 The RRMSE value at dipole order with cloud penetration= 0.17908 ****************************************************** 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.