#Fingerprint type BP #Rmins H Pd 0.7 1.25 1.25 2.15 # type number G1 14 22 # center neighbor eta Rs rcut fpmin fpmax H H 1269.80 0.74 6.00 0.000000e+00 9.440828e-01 H H 1068.85 0.86 6.00 0.000000e+00 9.446106e-01 H H 876.88 0.99 6.00 0.000000e+00 9.344472e-01 H H 697.12 1.32 6.00 0.000000e+00 8.856406e-01 H H 945.56 1.64 6.00 0.000000e+00 8.270665e-01 H Pd 1601.30 1.21 6.00 1.788936e-27 8.360273e-01 H Pd 2419.14 1.37 6.00 7.742427e-31 1.488960e+00 H Pd 1977.47 1.43 6.00 1.466995e-22 1.533138e+00 H Pd 348.03 1.67 6.00 4.931814e-03 3.152677e+00 H Pd 2330.24 1.98 6.00 7.097231e-11 3.296776e+00 H Pd 1462.38 2.22 6.00 3.328370e-13 2.540580e+00 H Pd 1353.81 2.49 6.00 6.792661e-16 1.853794e+00 H Pd 1249.78 2.78 6.00 3.572875e-19 2.023102e+00 H Pd 1103.61 3.08 6.00 1.198237e-13 2.126746e+00 Pd H 1601.30 1.21 6.00 0.000000e+00 1.410569e+00 Pd H 2419.14 1.37 6.00 0.000000e+00 1.698151e+00 Pd H 1977.47 1.43 6.00 0.000000e+00 1.570043e+00 Pd H 348.03 1.67 6.00 0.000000e+00 1.643967e+00 Pd H 2330.24 1.98 6.00 0.000000e+00 1.507275e+00 Pd H 1462.38 2.22 6.00 0.000000e+00 1.388998e+00 Pd H 1353.81 2.49 6.00 0.000000e+00 1.243951e+00 Pd H 1249.78 2.78 6.00 0.000000e+00 1.115107e+00 Pd H 1103.61 3.08 6.00 0.000000e+00 9.580071e-01 Pd Pd 1370.88 2.00 6.00 2.334655e-25 4.652629e-01 Pd Pd 2015.60 2.19 6.00 1.851074e-26 2.072393e+00 Pd Pd 2810.03 2.29 6.00 7.106543e-30 2.208559e+00 Pd Pd 2023.70 2.29 6.00 8.123632e-22 2.361415e+00 Pd Pd 384.05 2.33 6.00 1.167743e-04 3.868412e+00 Pd Pd 678.24 2.75 6.00 8.403909e-03 6.371631e+00 Pd Pd 1356.02 2.89 6.00 1.561977e-04 3.898916e+00 Pd Pd 1763.08 2.96 6.00 1.418001e-05 2.761463e+00 Pd Pd 1805.07 3.04 6.00 1.873959e-07 2.400193e+00 Pd Pd 967.98 3.40 6.00 5.016673e-09 1.574229e+00 Pd Pd 799.64 3.78 6.00 7.204778e-12 1.146073e+00 Pd Pd 967.73 4.14 6.00 3.930656e-25 9.970093e-01 Pd Pd 580.74 4.61 6.00 2.544216e-26 7.279404e-01 # type number G2 0 12 # center neighbor1 neighbor2 eta zeta lambda thetas rcut fpmin fpmax Pd Pd Pd 0.01 241.00 1.00 0.07 6.00 3.495800e-28 1.461809e-01 Pd Pd Pd 0.01 365.00 1.00 0.23 6.00 8.106962e-30 1.935881e-01 Pd Pd Pd 0.01 447.00 1.00 0.35 6.00 9.750105e-27 3.044742e-01 Pd Pd Pd 0.01 152.00 1.00 0.53 6.00 4.231566e-05 1.785060e+00 Pd Pd Pd 0.01 422.00 1.00 0.72 6.00 3.673830e-06 2.623294e+00 Pd Pd Pd 0.01 413.00 -1.00 -2.30 6.00 1.209829e-02 3.711575e+00 Pd Pd Pd 0.01 207.00 -1.00 -2.15 6.00 4.681599e-02 7.941789e+00 Pd Pd Pd 0.01 101.00 -1.00 -1.92 6.00 1.142109e-02 8.636437e+00 Pd Pd Pd 0.01 122.00 -1.00 -1.68 6.00 7.300307e-05 2.662056e+00 Pd Pd Pd 0.01 127.00 -1.00 -1.38 6.00 9.951381e-10 1.893764e+00 Pd Pd Pd 0.01 80.00 -1.00 -0.98 6.00 6.849798e-14 2.361721e+00 Pd Pd Pd 0.01 119.00 -1.00 -0.74 6.00 3.182488e-27 5.281145e-01 #MachineLearning model type atomic-NN #Activation Function Type sigmoid #Model Structure 1 50 #Model Parameters H 3.27897911e-01 -7.53950389e-03 5.13500724e-01 -1.12620815e-01 -1.70792016e-02 2.34977814e-01 -1.76433076e-01 1.87052336e-02 6.33026672e-01 1.18548932e-01 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8.54097061e-01 -5.25486965e-02 -1.01593793e-01 -5.53022141e-01 -3.60484367e-01 -6.69926387e-01 -2.96838653e+00 -3.34719122e-01 -5.70295419e-01 -1.51466207e-01 -9.45650996e-02 7.16044288e-02 -2.19545082e-01 -1.16960260e-01 -1.32083053e-01 1.48657404e-01 6.34596131e-03 -2.42067544e-01 -3.96746154e-02 -9.40491607e-02 -5.86617495e-04 -1.91587374e-01 -7.48430253e-02 1.14777111e-01 7.76705637e-02 -5.59197869e-02 -5.69948054e-01 -6.10327488e-02 -3.73528812e-01 -6.66150252e-02 3.01797298e-01 -3.87167458e-01 -6.07871103e-01 -1.34909031e-01 -7.91450350e-01 3.02656040e-01 2.42160307e-01 2.52547706e-01 6.83095471e-02 -4.27459677e-02 3.67093367e-01 3.73255918e-01 2.87350357e-01 7.70168855e-02 1.66310611e-01 -7.75446297e-01 6.82687547e-01 6.54335835e-01 4.43177405e-01 -4.86982450e-01 -1.13154282e+00 -2.98521135e-01 -1.05154555e-01 -1.75467596e-01 5.04448754e-01 2.39533655e-01 -2.65571961e-01 1.62870264e-01 -1.70835726e-01 3.82494202e-01 -1.73070714e+00 -9.66909749e-03 2.26532506e+00 -2.38113542e-01 -1.50357454e-01 -5.37912877e-02 -1.44306206e-01 -9.71803798e-02 1.97377326e-01 -3.60957407e-01 4.95622335e-01 5.31313899e-01 2.63342374e-02 7.45893983e-01 5.17469676e-01 5.37265476e-01 1.64275572e+00 3.59312091e-01 2.53598794e-01 4.79156825e-01 6.58961492e-02 1.81748095e-01 -2.16427305e-01 -3.37773784e-01 -1.10659819e-01 -5.47984920e-02 1.09420546e-02 -2.95237694e-01 1.74854321e+00 1.31872870e+00 -7.12292584e-01 4.97250175e-01 1.09122704e-01 1.36889780e-01 3.38218821e-02 3.16277130e-02 -3.96504936e-01 -2.12289389e-01 -1.24592876e+00 -5.27257707e-01 -6.98721298e-02 -5.36606833e-01 -2.53780837e-01 3.58885129e-01 2.49814446e-01 5.86071441e-01 5.77586756e-01 -1.42607364e-01 9.50249238e-02 -4.24243886e-02 #inputLayer weight 5.14625330e-03 6.85723670e-01 7.72781034e-01 1.81657001e+00 2.31144381e-01 4.10335046e-01 4.07939675e-02 -7.23692459e-03 2.45696494e-01 -1.60790138e-01 1.95408072e-01 1.48745610e-01 1.19615407e+00 4.15001477e-02 -7.90009930e-02 -1.42487074e-01 7.63194508e-01 1.16678144e-01 5.20391792e-01 -1.85285630e-01 3.81680941e-01 -7.09502372e-02 -1.43420434e-02 6.36435120e-01 -2.82809249e-01 -2.66811391e-01 1.25723100e-01 1.57364172e-01 1.32849751e+00 -3.36969799e-02 2.46557284e+00 4.65409176e-01 1.48152965e-01 4.69397629e-02 -7.01767897e-01 -5.63385637e-01 6.66943818e-02 1.11843421e-01 -1.14619862e-01 7.97354717e-01 -8.41927355e-02 4.07653055e-02 -1.58023411e+00 7.62236804e-02 -5.24373030e-01 3.83709169e-01 1.35433230e-01 -2.11286124e-01 1.65461077e+00 -2.45083944e-02 #inputLayer bias 3.49726086e-01 -1.45847313e+00 -8.73359049e-01 -2.94191439e+00 -7.16319784e-01 4.04144220e+00 -1.19595843e+00 1.02987619e+00 -1.30848430e+00 -5.14725424e-02 8.45929522e-01 -3.37596182e-01 2.49070719e+00 7.21693841e-01 -1.73510759e+00 3.67189876e-01 1.14578741e+00 -1.31958147e+00 -9.09874364e-01 -4.54501192e-01 5.93657586e-01 6.49439073e-01 2.74679759e+00 3.50482471e+00 1.39686379e+00 1.01494868e+00 7.17941257e-01 -7.99585556e-01 -5.73042738e-01 -1.65841554e-01 4.82167046e+00 1.86599086e+00 -8.36272024e-01 -1.64473585e-01 1.41369186e+00 1.40662582e+00 -1.05551740e+00 1.05877787e+00 -1.70508889e-01 -1.94507787e+00 3.93073059e-01 -4.65677461e-02 -2.56011227e+00 3.59967708e-01 1.25987636e+00 1.20377823e+00 -1.37883186e+00 1.39802471e+00 2.07516465e+00 1.29349068e+00 #outputLayer weight -2.09703115e-01 #outputLayer bias Pd 4.98235169e-01 -1.26829480e+00 1.33019922e+00 3.45475405e-01 2.40399977e-02 -2.51031815e-02 -1.62318460e-03 -1.49271016e-03 2.22710561e-02 -6.62972788e-02 2.71014988e-01 -1.83010413e-01 -3.70722827e-01 -1.35428003e+00 4.41849929e-01 -1.90128327e-01 1.38679618e-01 -1.69623479e-01 6.52442335e-03 1.33472264e-01 1.68920923e-01 8.06449734e-03 4.03694876e-01 7.21897071e-03 3.24196406e-01 1.70721495e-01 -1.24318222e-01 -1.79409847e-01 -8.10722211e-01 -3.57372370e-01 -6.65101204e-01 1.39810317e-01 8.11816170e-01 4.51479922e-01 1.09181567e-01 -2.94576319e-02 -5.16884417e-01 -3.70714532e-01 -3.60385022e-01 -2.99157669e-01 -1.90086072e-01 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2.26202256e-01 -5.62959729e-01 -1.25508359e-01 2.46763412e-01 2.25447655e-01 2.70867940e-01 1.02121936e+00 -4.44158643e-01 -2.07334777e-02 -1.47020137e-01 7.43071176e-01 7.88137888e-01 -1.14977171e+00 2.79317773e-01 5.37334358e-01 1.62923914e-01 -4.22934826e-01 4.48277267e+00 -1.57596518e+00 1.05907645e-01 -1.19250730e+00 -5.42916254e-01 -4.84646193e-01 -2.42108629e-01 -7.09849346e-03 6.00400255e-02 7.41566212e-01 -5.07794656e-01 -1.99110317e-01 2.76605236e-01 -1.75274074e+00 -1.79591261e+00 6.55438207e-02 -1.51218704e-02 -2.28570574e-01 -5.88706001e-02 6.34891541e-02 6.99041687e-02 -4.64741137e-02 9.12536498e-02 4.57891151e-02 -1.66875311e-02 -5.94275676e-02 6.01298795e-02 -2.99085223e-01 -1.39055228e+00 -4.03592045e+00 -1.99579310e+00 -1.26743438e+00 2.36390517e+00 2.16059445e+00 -4.25332197e-01 -9.88995934e-01 2.54134505e-01 1.78846810e-01 -9.48638556e-02 3.62492704e-02 1.31368572e-01 -2.01624645e-02 -1.34151149e-01 -1.35152726e-01 6.72982004e-02 9.55237878e-02 -2.55722081e-01 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-4.22497674e-02 -2.15558255e-01 -1.62428956e-01 -7.07141097e-01 -2.05761967e-01 -1.92813752e-02 7.22514508e-01 4.96535936e-02 5.51937402e-01 1.76381298e+00 7.53138484e-01 2.71825963e-01 -9.61896788e-01 -1.68488559e+00 -5.58352752e-01 1.09114511e+00 -1.66050571e+00 1.38409783e+00 -2.89387688e-01 -1.53324665e-01 -3.50056590e-01 -1.55843710e-01 -1.89403060e-01 -9.40566025e-03 -5.27284681e-02 4.68745935e-01 -5.38289723e-01 5.74767972e-01 8.02806185e-01 7.32770735e-01 -9.29793270e-02 2.96947168e-02 1.20850832e-01 1.75752797e-02 6.94905543e-02 -1.76442771e-01 -1.25891974e-01 1.21677995e-01 -1.30943164e-01 -1.40511193e-01 -3.00091475e-01 5.91898271e-02 -3.23292083e-01 -1.04228838e+00 -2.07302465e+00 -2.45129851e-01 2.28179440e-01 1.49369065e+00 7.59208288e-01 7.98256892e-01 -2.12595944e-01 4.04143161e-01 -1.53672669e-01 -9.99873020e-02 6.26617149e-02 -2.26118907e-01 2.34272817e-01 -3.44269420e-02 2.15337590e-01 -1.24739244e+00 2.25623160e-02 -2.57395328e-01 6.79582600e-02 -2.82469161e-01 2.01698097e-01 2.80551614e-01 -3.05729020e-01 1.30022302e-01 -1.43765139e-01 1.65089240e-01 -9.73789491e-02 4.65745627e-01 2.89204387e-01 -4.05452111e-02 -8.55194887e-01 8.44846432e-02 -1.47264435e-01 -9.76844004e-01 -2.86307590e-01 -4.13645451e-01 -4.36968234e-01 -5.03878173e-01 5.52788732e-01 -8.96164111e-01 1.60032228e+00 -1.99025722e+00 -8.00921985e-01 3.43351670e-04 7.72771753e-02 -8.18038045e-02 -7.10851459e-02 -1.22792031e-02 2.96071059e-01 4.75254716e-01 -8.66607988e-01 1.50832248e+00 5.86567175e-01 -6.73881874e-01 3.31259737e-01 -2.06944038e-01 1.68155507e-01 1.31889889e-01 -1.09269983e-02 -2.60727850e-01 -2.39456805e-01 -2.71676073e-01 -5.82204298e-01 -2.72710441e-01 7.27194827e-02 3.17270735e-01 2.28795585e-01 6.04925747e-01 6.60909093e-01 5.12914731e-01 3.27451029e-01 5.20706504e-01 1.12171627e-01 1.03394372e+00 3.11737829e-01 7.64509687e-01 1.88222207e+00 3.47430644e-01 -1.59235724e-01 3.90288791e-01 3.14526386e-01 -5.66885032e-01 -5.75603462e-02 -6.09710258e-01 2.18101408e-01 4.60690982e-01 6.87862879e-01 1.00614204e-01 4.90428866e-01 -6.83111654e-01 5.02450251e-01 -1.41432474e-02 3.39701806e-01 5.74214700e-01 -2.86583034e-01 -2.60419492e-01 3.68923293e-01 -5.66408555e-01 4.00706006e-01 9.50175528e-02 2.76365988e-01 -4.17547496e-01 9.90313794e-01 6.34091914e-01 2.16761571e-01 1.92297533e-01 5.98513687e-01 3.40399850e-01 7.30538626e-01 -2.44738063e-01 4.27977260e-01 8.52305990e-02 -2.16284231e-01 3.94257489e-02 3.95088425e-02 1.14209369e-01 -1.94643101e-01 -4.55147703e-01 -2.86099465e-01 2.80501084e-01 8.65414847e-01 6.39635482e-01 -1.84505540e-01 6.63143600e-02 8.18820766e-02 1.08808000e-01 -5.92401157e-01 -3.99191967e-01 6.21940188e-02 1.71368096e-01 -3.56731027e-01 -8.96831190e-03 5.81124317e-01 5.76550628e-01 5.33885170e-02 3.29157022e-01 5.91212486e-01 1.21939939e-01 2.22187839e-01 -1.13719325e+00 4.35595432e-01 #inputLayer weight 5.71687521e-01 -6.85570505e-02 7.32752717e-01 -6.97638958e-01 -6.54290411e-01 -1.46046183e-01 -3.20151779e+00 4.44153213e-01 7.82694202e-01 5.16643555e-02 1.33696408e-01 7.53445485e-01 -1.92980868e-01 -7.28309275e+00 5.38628888e-01 2.87357685e-01 -8.23435696e-02 -4.09093097e-01 1.75606803e+00 1.75216755e-01 -1.84086298e-01 -1.05219805e+00 -6.15031491e-01 2.97202236e-01 2.83446972e-01 -1.42359679e-01 4.82437654e-01 -2.91764937e-01 -1.09549047e+00 -6.84089261e-01 -1.61792274e-01 -1.71278481e-01 5.16264079e-01 2.23020355e-01 -7.58125167e-01 -7.80415064e-01 -2.17941341e-01 -2.77774830e-02 2.54087445e-01 7.58382465e-01 1.12953141e-01 5.93371691e-03 2.21588178e-01 9.67203194e-01 -5.34980307e-01 2.48981291e+00 -1.39697103e-01 -3.01124572e-01 5.85452175e-01 3.54462078e-02 #inputLayer bias -2.04854252e+00 7.26906086e-01 -1.20017923e+00 -1.36907719e+00 1.18198551e+00 7.28713860e-01 6.69340703e-01 1.49713348e+00 -1.02965801e+00 2.52321714e-01 -8.19970676e-01 8.42542572e-01 2.87333086e-01 3.79364927e+00 9.70738531e-01 -8.58600552e-01 1.80703217e-01 -2.01988482e+00 9.36053166e-01 9.87296469e-01 7.45099824e-01 -6.81081949e-01 8.37664045e-01 -1.04463203e+00 -9.56368989e-01 -2.11018154e+00 7.96964909e-01 5.67248547e-01 -1.01454706e+00 6.11049318e-01 8.11120677e-01 7.06759479e-01 -7.07155841e-01 9.63688523e-01 3.51533328e-01 1.27489508e+00 6.44962115e-01 -1.07006552e+00 -1.21472475e+00 9.44401101e-01 -2.75745212e-01 3.65463553e-01 -1.16636178e+00 8.38298422e-01 1.18278923e+00 2.10730060e+00 1.10195381e+00 -9.04565951e-01 8.52721121e-01 -1.56686894e+00 #outputLayer weight -8.41290128e-01 #outputLayer bias #Energy Scaling Parameters LinearScaler 0.61892344 -56.42792641 #slope intercept