76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.301300 0.000000 0.000000 }, { 0.000000 9.180200 0.000000 }, { 0.000000 0.000000 19.344000 }] Sc 4.717370 4.630493 9.662328 1.820803 Sc 1.066720 4.549707 9.681672 1.820800 Sc 4.717370 9.139807 -0.009672 1.820803 Sc 1.066720 0.040393 0.009672 1.820801 H 0.933836 2.194068 13.306738 0.130300 H 0.963041 1.557880 15.529363 0.108661 H 4.852444 2.527309 15.881424 0.114680 H 4.842222 3.295692 13.637520 0.124571 H 2.526250 6.077292 10.271664 0.386969 H 4.584486 6.986132 6.037262 0.130300 H 4.613691 7.622320 3.814637 0.108661 H 1.201794 6.652891 3.462576 0.114680 H 1.191572 5.884508 5.706480 0.124572 H 6.176900 3.102908 9.072336 0.386969 H 0.933836 2.396032 3.634738 0.130300 H 0.963041 3.032220 5.857363 0.108661 H 4.852444 2.062791 6.209424 0.114680 H 4.842222 1.294408 3.965520 0.124572 H 2.526250 7.693008 0.599664 0.386969 H 4.584486 6.784168 15.709262 0.130299 H 4.613691 6.147980 13.486637 0.108660 H 1.201794 7.117409 13.134576 0.114680 H 1.191572 7.885792 15.378480 0.124571 H 6.176900 1.487192 18.744336 0.386969 C 2.930742 3.305790 11.844331 0.642555 C 2.890585 2.841272 13.293197 -0.021379 C 1.719456 2.292296 13.830960 -0.100367 C 1.755233 1.905810 15.134746 -0.099039 C 2.938043 2.002202 15.941390 -0.035488 C 4.050761 2.485080 15.374611 -0.095088 C 4.053682 2.935828 14.026334 -0.107950 C 2.950455 1.565224 17.349634 0.676048 C 6.581392 5.874410 7.499669 0.642555 C 6.541235 6.338928 6.050803 -0.021379 C 5.370106 6.887904 5.513040 -0.100367 C 5.405883 7.274390 4.209254 -0.099039 C 6.588693 7.177998 3.402610 -0.035488 C 0.400111 6.695120 3.969389 -0.095088 C 0.403032 6.244372 5.317666 -0.107950 C 6.601105 7.614976 1.994366 0.676048 C 2.930742 1.284310 2.172331 0.642555 C 2.890585 1.748828 3.621197 -0.021379 C 1.719456 2.297804 4.158960 -0.100367 C 1.755233 2.684290 5.462746 -0.099039 C 2.938043 2.587898 6.269390 -0.035488 C 4.050761 2.105020 5.702611 -0.095088 C 4.053682 1.654272 4.354334 -0.107950 C 2.950455 3.024876 7.677634 0.676048 C 6.581392 7.895890 17.171669 0.642555 C 6.541235 7.431372 15.722803 -0.021379 C 5.370106 6.882396 15.185040 -0.100367 C 5.405883 6.495910 13.881254 -0.099039 C 6.588693 6.592302 13.074610 -0.035487 C 0.400111 7.075180 13.641389 -0.095088 C 0.403032 7.525928 14.989666 -0.107950 C 6.601105 6.155324 11.666366 0.676048 O 4.025937 3.552737 11.325912 -0.624235 O 1.803421 3.417788 11.267880 -0.652484 O 1.801961 1.422013 17.924150 -0.659050 O 4.017905 1.379784 17.912544 -0.628403 O 2.848237 5.569627 9.509510 -0.981103 O 0.375287 5.627463 8.018088 -0.624234 O 5.454071 5.762412 8.076120 -0.652484 O 5.452611 7.758187 1.419850 -0.659050 O 0.367255 7.800416 1.431456 -0.628403 O 6.498887 3.610573 9.834490 -0.981103 O 4.025937 1.037363 1.653912 -0.624235 O 1.803421 1.172312 1.595880 -0.652484 O 1.801961 3.168087 8.252150 -0.659050 O 4.017905 3.210316 8.240544 -0.628403 O 2.848237 8.200673 19.181510 -0.981103 O 0.375287 8.142837 17.690088 -0.624234 O 5.454071 8.007888 17.748120 -0.652484 O 5.452611 6.012113 11.091850 -0.659050 O 0.367255 5.969884 11.103456 -0.628402 O 6.498887 0.979527 0.162490 -0.981103 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 Sc 4.717370 4.630493 9.662328 1.820803 85.260263 0.15350611E+04 0.46674786E+05 15.894363 12.802731 0.021131 1.922791 0.999501 40.529643 109.573772 0.503082 0.400415 -1.139057 -0.013286 0.017098 0.001558 0.021709 -0.087458 0.062796 -0.010371 -0.094753 0.070681 -0.127739 0.017795 0.109944 19.299644 23.757635 3.012291 -0.960339 13.314799 0.018702 20.826499 0.000020 2 Sc 1.066720 4.549707 9.681672 1.820800 85.260430 0.15350649E+04 0.46674935E+05 15.894390 12.802752 0.021128 1.922789 0.999501 40.529692 109.573984 0.503081 0.400416 -1.139056 -0.013287 -0.017098 -0.001558 0.021710 0.087459 -0.062796 -0.010372 -0.094753 0.070681 -0.127739 0.017794 0.109944 19.299677 23.757681 -3.012296 0.960339 13.314819 0.018703 20.826531 0.000017 3 Sc 4.717370 9.139807 -0.009672 1.820803 85.260198 0.15350600E+04 0.46674743E+05 15.894355 12.802727 0.021131 1.922791 0.999501 40.529625 109.573710 0.503082 0.400415 -1.139057 -0.013285 -0.017097 0.001559 0.021708 0.087458 0.062796 0.010372 -0.094753 0.070681 -0.127739 0.017795 0.109944 19.299632 23.757619 -3.012288 -0.960333 13.314792 -0.018706 20.826485 0.000017 4 Sc 1.066720 0.040393 0.009672 1.820801 85.260361 0.15350634E+04 0.46674874E+05 15.894378 12.802743 0.021129 1.922790 0.999501 40.529672 109.573895 0.503081 0.400416 -1.139056 -0.013284 0.017097 -0.001559 0.021707 -0.087458 -0.062796 0.010371 -0.094754 0.070681 -0.127739 0.017795 0.109944 19.299662 23.757655 3.012295 0.960335 13.314811 -0.018706 20.826520 0.000019 5 H 0.933836 2.194068 13.306738 0.130300 1.062346 0.76695845E+01 0.73690817E+02 1.656098 1.572280 -0.859542 2.479093 0.999301 3.215759 8.592533 0.527406 1.208703 -0.727059 -0.036007 -0.005304 -0.023540 0.043345 0.007390 0.005696 -0.001390 0.028801 0.004861 -0.017394 0.000245 0.017149 1.677880 1.957860 0.079411 0.368333 1.386329 -0.048574 1.689453 0.000000 6 H 0.963041 1.557880 15.529363 0.108661 1.133878 0.83128290E+01 0.82244550E+02 1.777692 1.670193 -1.039723 2.377745 0.997329 3.576313 9.990970 0.491962 1.258392 -0.713219 -0.035921 -0.012744 0.015118 0.041004 0.006640 0.000071 -0.006332 0.027166 -0.004864 -0.016833 0.000791 0.016042 1.827535 2.115880 0.364027 -0.322541 1.642576 -0.239525 1.724148 0.000001 7 H 4.852444 2.527309 15.881424 0.114680 1.116564 0.82015606E+01 0.80075567E+02 1.703583 1.618063 -0.918887 2.438773 0.998856 3.330148 8.948282 0.524055 1.197086 -0.729353 0.033552 0.001999 0.019086 0.038653 0.005716 0.004195 -0.000878 0.027879 0.000923 -0.015404 -0.000512 0.015915 1.726419 2.050318 0.043166 0.365640 1.413354 -0.084687 1.715585 0.000000 8 H 4.842222 3.295692 13.637520 0.124571 1.062402 0.76520604E+01 0.74189812E+02 1.709748 1.609426 -1.017144 2.400601 0.997969 3.427447 9.492938 0.497674 1.269390 -0.711342 0.035640 0.013188 -0.017629 0.041892 0.006190 -0.002106 -0.006608 0.027110 -0.001712 -0.016882 0.000914 0.015968 1.755079 2.028683 0.347072 -0.282326 1.594445 -0.224816 1.642108 0.000001 9 H 2.526250 6.077292 10.271664 0.386969 0.809260 0.58283157E+01 0.53829027E+02 1.535525 1.490117 -1.680543 2.190915 0.998088 2.859491 8.238112 0.464199 1.428659 -0.677296 -0.001620 0.028796 0.015730 0.032853 -0.000966 0.001328 0.008056 -0.017907 0.013567 -0.011513 -0.002224 0.013737 1.563175 1.585813 -0.083430 -0.168260 1.469904 0.195386 1.633808 -0.000002 10 H 4.584486 6.986132 6.037262 0.130300 1.062347 0.76695989E+01 0.73690988E+02 1.656099 1.572281 -0.859543 2.479092 0.999301 3.215762 8.592542 0.527406 1.208702 -0.727059 -0.036007 0.005303 0.023539 0.043345 -0.007390 -0.005696 -0.001390 0.028802 0.004861 -0.017394 0.000245 0.017149 1.677882 1.957861 -0.079411 -0.368333 1.386330 -0.048574 1.689454 0.000000 11 H 4.613691 7.622320 3.814637 0.108661 1.133877 0.83128258E+01 0.82244506E+02 1.777691 1.670193 -1.039722 2.377745 0.997329 3.576312 9.990964 0.491963 1.258391 -0.713220 -0.035921 0.012744 -0.015117 0.041004 -0.006640 -0.000072 -0.006332 0.027166 -0.004864 -0.016833 0.000791 0.016042 1.827534 2.115879 -0.364027 0.322541 1.642575 -0.239525 1.724147 0.000001 12 H 1.201794 6.652891 3.462576 0.114680 1.116564 0.82015647E+01 0.80075616E+02 1.703584 1.618063 -0.918887 2.438774 0.998856 3.330149 8.948285 0.524055 1.197086 -0.729353 0.033552 -0.001999 -0.019086 0.038653 -0.005716 -0.004195 -0.000878 0.027879 0.000923 -0.015404 -0.000512 0.015915 1.726419 2.050318 -0.043166 -0.365640 1.413355 -0.084687 1.715585 0.000000 13 H 1.191572 5.884508 5.706480 0.124572 1.062401 0.76520550E+01 0.74189743E+02 1.709747 1.609425 -1.017143 2.400601 0.997969 3.427446 9.492933 0.497675 1.269389 -0.711342 0.035640 -0.013188 0.017629 0.041892 -0.006190 0.002106 -0.006608 0.027110 -0.001712 -0.016882 0.000914 0.015968 1.755077 2.028681 -0.347072 0.282326 1.594444 -0.224815 1.642107 0.000001 14 H 6.176900 3.102908 9.072336 0.386969 0.809262 0.58283256E+01 0.53829129E+02 1.535525 1.490116 -1.680541 2.190916 0.998088 2.859493 8.238113 0.464200 1.428657 -0.677296 -0.001620 -0.028796 -0.015730 0.032853 0.000966 -0.001328 0.008056 -0.017908 0.013567 -0.011513 -0.002224 0.013737 1.563175 1.585813 0.083430 0.168260 1.469904 0.195386 1.633808 -0.000002 15 H 0.933836 2.396032 3.634738 0.130300 1.062347 0.76696002E+01 0.73691005E+02 1.656100 1.572282 -0.859544 2.479091 0.999301 3.215762 8.592543 0.527406 1.208702 -0.727059 -0.036007 0.005303 -0.023539 0.043345 -0.007390 0.005696 0.001390 0.028802 0.004861 -0.017394 0.000245 0.017148 1.677882 1.957862 -0.079412 0.368333 1.386330 0.048574 1.689455 0.000000 16 H 0.963041 3.032220 5.857363 0.108661 1.133877 0.83128211E+01 0.82244450E+02 1.777691 1.670193 -1.039722 2.377745 0.997329 3.576311 9.990962 0.491962 1.258392 -0.713220 -0.035922 0.012744 0.015117 0.041004 -0.006640 0.000071 0.006332 0.027166 -0.004864 -0.016833 0.000791 0.016042 1.827533 2.115878 -0.364027 -0.322541 1.642575 0.239525 1.724147 0.000001 17 H 4.852444 2.062791 6.209424 0.114680 1.116564 0.82015619E+01 0.80075582E+02 1.703583 1.618063 -0.918887 2.438774 0.998856 3.330148 8.948282 0.524055 1.197086 -0.729353 0.033552 -0.001999 0.019086 0.038653 -0.005716 0.004195 0.000878 0.027879 0.000923 -0.015404 -0.000512 0.015915 1.726419 2.050318 -0.043166 0.365640 1.413354 0.084687 1.715585 0.000000 18 H 4.842222 1.294408 3.965520 0.124572 1.062401 0.76520534E+01 0.74189723E+02 1.709747 1.609425 -1.017143 2.400601 0.997969 3.427445 9.492930 0.497675 1.269389 -0.711342 0.035640 -0.013188 -0.017629 0.041892 -0.006190 -0.002106 0.006608 0.027110 -0.001712 -0.016882 0.000914 0.015968 1.755077 2.028681 -0.347072 -0.282326 1.594444 0.224815 1.642107 0.000001 19 H 2.526250 7.693008 0.599664 0.386969 0.809260 0.58283078E+01 0.53828927E+02 1.535523 1.490115 -1.680541 2.190916 0.998088 2.859489 8.238100 0.464200 1.428658 -0.677296 -0.001620 -0.028797 0.015730 0.032853 0.000966 0.001328 -0.008056 -0.017908 0.013566 -0.011513 -0.002224 0.013737 1.563173 1.585811 0.083430 -0.168259 1.469902 -0.195386 1.633806 -0.000002 20 H 4.584486 6.784168 15.709262 0.130299 1.062347 0.76695920E+01 0.73690903E+02 1.656099 1.572281 -0.859543 2.479092 0.999301 3.215760 8.592535 0.527406 1.208702 -0.727059 -0.036007 -0.005304 0.023540 0.043345 0.007390 -0.005696 0.001390 0.028801 0.004862 -0.017394 0.000245 0.017149 1.677881 1.957861 0.079411 -0.368333 1.386329 0.048574 1.689454 0.000000 21 H 4.613691 6.147980 13.486637 0.108660 1.133877 0.83128257E+01 0.82244508E+02 1.777691 1.670193 -1.039724 2.377745 0.997329 3.576312 9.990966 0.491962 1.258392 -0.713219 -0.035921 -0.012744 -0.015118 0.041004 0.006640 -0.000071 0.006332 0.027166 -0.004864 -0.016833 0.000791 0.016042 1.827534 2.115880 0.364027 0.322541 1.642576 0.239525 1.724148 0.000001 22 H 1.201794 7.117409 13.134576 0.114680 1.116564 0.82015619E+01 0.80075582E+02 1.703583 1.618063 -0.918888 2.438773 0.998856 3.330148 8.948282 0.524055 1.197086 -0.729353 0.033552 0.001999 -0.019086 0.038653 0.005716 -0.004195 0.000878 0.027879 0.000923 -0.015404 -0.000512 0.015915 1.726419 2.050318 0.043166 -0.365640 1.413354 0.084687 1.715585 0.000001 23 H 1.191572 7.885792 15.378480 0.124571 1.062401 0.76520557E+01 0.74189751E+02 1.709747 1.609426 -1.017144 2.400601 0.997969 3.427446 9.492933 0.497674 1.269390 -0.711342 0.035640 0.013188 0.017629 0.041892 0.006190 0.002106 0.006608 0.027110 -0.001712 -0.016882 0.000914 0.015968 1.755078 2.028682 0.347072 0.282326 1.594444 0.224815 1.642107 0.000001 24 H 6.176900 1.487192 18.744336 0.386969 0.809262 0.58283291E+01 0.53829177E+02 1.535526 1.490118 -1.680544 2.190915 0.998088 2.859494 8.238121 0.464199 1.428658 -0.677296 -0.001620 0.028796 -0.015730 0.032853 -0.000966 -0.001328 -0.008056 -0.017907 0.013567 -0.011513 -0.002224 0.013737 1.563176 1.585815 -0.083431 0.168260 1.469905 -0.195387 1.633810 -0.000002 25 C 2.930742 3.305790 11.844331 0.642555 24.029349 0.24251347E+03 0.49803519E+04 7.693214 5.541200 -0.057071 2.044356 0.999213 21.827466 60.734745 0.628172 0.474792 -1.018902 0.000193 -0.002349 -0.071608 0.071647 -0.000519 0.002412 0.078872 -0.117158 -0.215993 -0.103490 -0.022508 0.125998 9.259759 9.837320 0.432778 -0.044710 5.493836 -3.276034 12.448122 0.000005 26 C 2.890585 2.841272 13.293197 -0.021379 36.482608 0.43398987E+03 0.10096663E+05 9.471980 6.868688 0.070847 2.028284 0.999220 26.963716 74.621474 0.645816 0.407661 -1.080675 -0.013710 -0.022076 0.049826 0.056196 -0.008930 -0.001594 0.004906 0.005533 -0.005797 -0.009694 -0.001961 0.011654 11.526025 10.405777 1.824172 -0.004425 7.411988 -4.905732 16.760309 0.000005 27 C 1.719456 2.292296 13.830960 -0.100367 32.100289 0.41472854E+03 0.96274587E+04 8.732126 6.784285 0.095390 2.006826 0.999682 28.724642 81.819859 0.633991 0.416175 -1.065302 0.017904 0.005269 0.000621 0.018674 -0.001257 0.012472 0.008653 0.028882 -0.028202 -0.020755 -0.003177 0.023932 9.855709 9.501298 1.894962 -0.431359 6.914480 -3.755455 13.151348 0.000003 28 C 1.755233 1.905810 15.134746 -0.099039 33.613140 0.44138312E+03 0.10422491E+05 9.062111 7.040176 0.044730 1.984355 0.999668 29.348684 84.723510 0.615982 0.421097 -1.060598 0.031431 0.015764 -0.002936 0.035285 0.008229 -0.012882 0.005811 0.033330 -0.075304 -0.030206 -0.003157 0.033363 10.221182 9.879952 1.432810 0.938896 6.778921 -3.506541 14.004673 0.000001 29 C 2.938043 2.002202 15.941390 -0.035488 36.354930 0.42054805E+03 0.97164278E+04 9.440212 6.764489 0.066393 2.031139 0.999266 26.818789 74.191586 0.649725 0.408024 -1.079418 -0.016162 0.015192 -0.046513 0.051531 -0.012649 0.001962 0.007417 0.001054 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-0.049219 -0.089350 -0.169726 -0.085810 -0.005721 0.091532 10.246119 12.537885 2.502396 5.034257 6.907711 2.990215 11.292763 -0.000000 71 O 2.848237 8.200673 19.181510 -0.981103 42.209977 0.77705819E+03 0.20464495E+05 9.468792 8.432433 -0.060762 1.969671 0.994748 33.287634 91.328333 0.677759 0.343150 -1.152904 0.042448 -0.094647 -0.138795 0.173274 0.019310 -0.018660 -0.072096 -0.084946 0.197894 -0.079741 -0.038979 0.118720 10.446003 14.619762 0.615859 -1.027145 7.793523 -0.876336 8.924724 -0.000002 72 O 0.375287 8.142837 17.690088 -0.624234 39.087637 0.54578610E+03 0.13171668E+05 9.124835 7.207086 0.229517 2.109574 0.998308 28.234628 74.394368 0.711147 0.356885 -1.140522 -0.014219 -0.058830 -0.062219 0.086801 0.008608 0.031711 -0.053074 -0.039853 -0.200621 -0.096663 0.023036 0.073626 10.646893 13.049304 2.851157 5.015915 6.954988 2.911970 11.936388 0.000000 73 O 5.454071 8.007888 17.748120 -0.652484 39.427818 0.56393076E+03 0.13698106E+05 9.135879 7.282240 0.311076 2.129189 0.998429 28.585252 75.146594 0.715049 0.352643 -1.145872 0.020224 -0.076284 -0.059024 0.098550 -0.016015 -0.041661 -0.048484 -0.001845 -0.195497 -0.100113 0.046649 0.053463 10.581672 12.852135 -2.120405 -5.218731 6.791151 2.760186 12.101731 0.000001 74 O 5.452611 6.012113 11.091850 -0.659050 37.708502 0.55217303E+03 0.13336097E+05 8.852054 7.191005 0.344686 2.139990 0.998036 28.604011 74.872345 0.722133 0.351184 -1.147571 0.033321 0.061921 0.045145 0.083562 0.007805 0.048801 -0.052902 -0.023409 -0.174010 -0.100588 0.032604 0.067984 10.144304 12.462732 2.390906 4.612126 6.913266 2.582134 11.056914 -0.000002 75 O 0.367255 5.969884 11.103456 -0.628402 37.309855 0.51347150E+03 0.12194056E+05 8.831529 6.960736 0.275086 2.134543 0.997366 27.760954 72.364130 0.728868 0.353855 -1.143903 -0.049073 0.061922 0.043177 0.090037 0.004164 -0.032417 -0.049219 -0.089350 -0.169726 -0.085810 -0.005721 0.091532 10.246111 12.537875 -2.502394 -5.034252 6.907706 2.990211 11.292751 0.000000 76 O 6.498887 0.979527 0.162490 -0.981103 42.210013 0.77705897E+03 0.20464522E+05 9.468799 8.432438 -0.060764 1.969670 0.994748 33.287645 91.328389 0.677758 0.343150 -1.152904 0.042448 0.094646 0.138795 0.173274 -0.019310 0.018660 -0.072095 -0.084945 0.197895 -0.079741 -0.038980 0.118720 10.446011 14.619774 -0.615860 1.027146 7.793527 -0.876337 8.924731 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000179 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= 35884 The rms potential error without charges in kcal/mol is= 2.30720 The rms potential error with partial charges in kcal/mol is= 1.04779 The RRMSE value at monopole order= 0.45414 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.06576 The RRMSE value at monopole order with cloud penetration is= 0.46193 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70355 The RRMSE value at dipole order= 0.30494 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72144 The RRMSE value at dipole order with cloud penetration= 0.31269 ****************************************************** 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.