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Add cuby4 interface examples. http://cuby4.molecular.cz/interface_xtb.html
time cuby4 dataset_example_02.yaml --parallel 8 --job_cleanup no _______ /\______\ / / / / / Cuby / Dataset calculation \/______/ ========================================================================================== name E Eref error error(%) ------------------------------------------------------------------------------------------ 01 methane ... F2 -0.137 -0.491 0.354 72.041 02 methane ... Cl2 -0.592 -1.079 0.487 45.146 03 methane ... Br2 -0.860 -1.300 0.440 33.880 04 methane ... I2 -1.117 -1.346 0.229 17.014 05 fluoromethane ... methane -0.536 -0.751 0.215 28.629 06 chloromethane ... methane -0.750 -0.980 0.230 23.446 07 trifluoromethane ... methane -0.764 -0.691 -0.073 -10.632 08 trichloromethane ... methane -1.321 -1.146 -0.175 -15.262 09 fluoromethane dimer -1.341 -1.648 0.307 18.630 10 chloromethane dimer -1.098 -1.338 0.240 17.948 11 trifluorobenzene ... benzene -4.994 -4.405 -0.589 -13.379 12 hexafuorobenzene ... benzene -6.697 -6.121 -0.576 -9.406 13 chloromethane ... formaldehyde -0.252 -1.170 0.918 78.468 14 bromomethane ... formaldehyde 0.011 -1.722 1.733 100.648 15 iodomethane ... formaldehyde -1.489 -2.382 0.893 37.498 16 trifluorochloromethane ... formald... -1.319 -2.246 0.927 41.260 17 trifluorobromomethane ... formalde... -2.475 -3.103 0.628 20.226 18 trifluoroiodomethane ... formaldehyde -5.356 -4.080 -1.276 -31.264 19 chlorobenzene ... acetone -0.647 -1.489 0.842 56.563 20 bromobenzene ... acetone -0.597 -2.426 1.829 75.398 21 iodobenzene ... acetone -2.926 -3.460 0.534 15.445 22 chlorobenzene ... trimethylamine -0.941 -2.113 1.172 55.479 23 bromobenzene ... trimethylamine -1.212 -3.778 2.566 67.923 24 iodobenzene ... trimethylamine -4.070 -5.807 1.737 29.905 25 bromobenzene ... methanethiol -1.037 -2.316 1.279 55.205 26 iodobenzene ... methanethiol -1.837 -3.078 1.241 40.321 27 bromomethane ... benzene -0.885 -1.814 0.929 51.208 28 iodomethane ... benzene -1.686 -2.483 0.797 32.116 29 trifluorobromomethane ... benzene -1.822 -3.110 1.288 41.406 30 trifluoroiodomethane ... benzene -3.544 -3.915 0.371 9.483 31 trifluoromethanol ... water -10.218 -9.669 -0.549 -5.674 32 trichloromethanol ... water -10.062 -10.405 0.343 3.300 33 HF ... methanol -9.477 -9.593 0.116 1.211 34 HCl ... methanol -6.308 -6.300 -0.008 -0.125 35 HBr ... methanol -7.479 -5.356 -2.123 -39.637 36 HI ... methanol -6.223 -3.971 -2.252 -56.700 37 HF ... methylamine -13.265 -14.318 1.053 7.357 38 HCl ... methylamine -10.815 -11.419 0.604 5.290 39 methanol ... fluoromethane -2.622 -3.893 1.271 32.654 40 methanol ... chloromethane -2.704 -3.778 1.074 28.416 ========================================================================================== RMSE 1.062 kcal/mol MUE 0.857 kcal/mol ------------------------------------------------------------------------------------------ MSE 0.476 kcal/mol min -2.252 kcal/mol max 2.566 kcal/mol range 4.818 kcal/mol min abs 0.008 kcal/mol max abs 2.566 kcal/mol ========================================================================================== RMSE 40.843 % MUE 33.140 % MSE 24.036 % min -56.700 % max 100.648 % range 157.348 % min abs 0.125 % max abs 100.648 % ------------------------------------------------------------------------------------------ RMSE/|avg| 28.235 % MUE/|avg| 22.771 % ========================================================================================== Statistics for groups: dispersion (4) RMSE 0.390 MSE 0.378 kcal/mol induction (4) RMSE 0.184 MSE 0.049 kcal/mol dipole_dipole (2) RMSE 0.276 MSE 0.274 kcal/mol stack (2) RMSE 0.583 MSE -0.583 kcal/mol X-bond (14) RMSE 1.363 MSE 1.073 kcal/mol X-pi (4) RMSE 0.908 MSE 0.846 kcal/mol H-bond (10) RMSE 1.194 MSE -0.047 kcal/mol -------------------------------------------------------------------------------- dispersion RMSE/|avg| 37.02 % induction RMSE/|avg| 20.60 % dipole_dipole RMSE/|avg| 18.46 % stack RMSE/|avg| 11.07 % X-bond RMSE/|avg| 48.72 % X-pi RMSE/|avg| 32.06 % H-bond RMSE/|avg| 15.17 % ==========================================================================================
Add cuby4 interface examples. http://cuby4.molecular.cz/interface_xtb.html