{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Reference Input Parameter Library (RIPL)\n", "\n", "The Reference Input Parameter Library (RIPL) contains nuclear structure information. These files are much easier to parse and manipulate than their source, the Experimental Nuclear Structure Database (XUNDL). XUNDL files are not directly supported for now. Let us get an overview of what `NucML` can do for us. Let us begin, as always, by importing the `nucml.datasets` module." ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:13.947977Z", "start_time": "2021-05-05T22:39:13.943977Z" } }, "outputs": [], "source": [ "# # PROTOTYPE\n", "# import sys\n", "# sys.path.append(\"../..\")" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:15.764316Z", "start_time": "2021-05-05T22:39:14.505313Z" } }, "outputs": [], "source": [ "import nucml.datasets as nuc_data" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## RIPL/XUNDL Headers\n", "\n", "The RIPL headers are the most basic information in terms of nuclear structure. It includes the elements, the number of levels and gammas available, and the neutron and proton separation energy." ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:50.908539Z", "start_time": "2021-05-05T22:39:50.887040Z" } }, "outputs": [], "source": [ "ensdf_headers = nuc_data.load_ensdf_headers()" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:51.378076Z", "start_time": "2021-05-05T22:39:51.357574Z" } }, "outputs": [ { "data": { "text/html": [ "
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Element_w_AAZNumber_of_LevelsNumber_of_GammasN_maxN_cSnSp
01H1110110.000000.00000
12H2110112.224572.22457
23H3110116.257230.00000
33He3210110.000005.49348
44He4216011620.5776219.81386
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" ], "text/plain": [ " Element_w_A A Z Number_of_Levels Number_of_Gammas N_max N_c Sn \\\n", "0 1H 1 1 1 0 1 1 0.00000 \n", "1 2H 2 1 1 0 1 1 2.22457 \n", "2 3H 3 1 1 0 1 1 6.25723 \n", "3 3He 3 2 1 0 1 1 0.00000 \n", "4 4He 4 2 16 0 1 16 20.57762 \n", "\n", " Sp \n", "0 0.00000 \n", "1 2.22457 \n", "2 0.00000 \n", "3 5.49348 \n", "4 19.81386 " ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ensdf_headers.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Elemental RIPL Information\n", "\n", "We can easily load all available nuclear structure levels for a given isotope using the `load_ensdf_isotopic()`. It returns all levels and their energies, the spin, parity, half-life, gammas per level, a RIPL specific flag, and the number of decay modes." ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:56.993851Z", "start_time": "2021-05-05T22:39:56.965875Z" } }, "outputs": [], "source": [ "u236_levels = nuc_data.load_ensdf_isotopic(\"u236\")" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "ExecuteTime": { "end_time": "2021-05-05T22:39:57.708308Z", "start_time": "2021-05-05T22:39:57.694307Z" } }, "outputs": [ { "data": { "text/html": [ "
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Level_NumberEnergySpinParityHalf_LifeGammasFlagENSDF_SpinNum_Decay_ModesDecay_Info
01.00.0000000.017.391000e+140u0+2= 1.0000E+02 %A = 9.4000E-08 %SF ...
12.00.0452442.012.340000e-101u2+00.000000 0
23.00.1494774.011.240000e-101u4+00.000000 0
34.00.3097856.015.800000e-111u6+00.000000 0
45.00.5222508.012.400000e-111u8+00.000000 0
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" ], "text/plain": [ " Level_Number Energy Spin Parity Half_Life Gammas Flag ENSDF_Spin \\\n", "0 1.0 0.000000 0.0 1 7.391000e+14 0 u 0+ \n", "1 2.0 0.045244 2.0 1 2.340000e-10 1 u 2+ \n", "2 3.0 0.149477 4.0 1 1.240000e-10 1 u 4+ \n", "3 4.0 0.309785 6.0 1 5.800000e-11 1 u 6+ \n", "4 5.0 0.522250 8.0 1 2.400000e-11 1 u 8+ \n", "\n", " Num_Decay_Modes Decay_Info \n", "0 2 = 1.0000E+02 %A = 9.4000E-08 %SF ... \n", "1 0 0.000000 0 \n", "2 0 0.000000 0 \n", "3 0 0.000000 0 \n", "4 0 0.000000 0 " ] }, "execution_count": 6, "metadata": {}, "output_type": "execute_result" } ], "source": [ "u236_levels.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Elemental RIPL Gammas\n", "\n", "We can also obtain the known gammas per level including their initial and final level state, the energy, the gamma and electromagnetic decay probability, and the ICC." ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:40.629889Z", "start_time": "2021-02-23T19:06:40.609887Z" } }, "outputs": [], "source": [ "u235_gammas = nuc_data.load_ensdf_isotopic(\"u235\", filetype='gammas')" ] }, { "cell_type": "code", "execution_count": 8, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:40.704888Z", "start_time": "2021-02-23T19:06:40.693888Z" } }, "outputs": [ { "data": { "text/html": [ "
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Level_RecordFinal_StateEnergyGamma_Decay_ProbElectromag_Decay_ProbICC
22.010.0001.000000e-101.00001.000000e+10
43.020.0139.990000e-041.00001.000000e+03
64.010.0461.515000e-021.00006.500000e+01
85.030.0398.712000e-040.27093.100000e+02
95.020.0522.293000e-030.72913.170000e+02
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" ], "text/plain": [ " Level_Record Final_State Energy Gamma_Decay_Prob Electromag_Decay_Prob \\\n", "2 2.0 1 0.000 1.000000e-10 1.0000 \n", "4 3.0 2 0.013 9.990000e-04 1.0000 \n", "6 4.0 1 0.046 1.515000e-02 1.0000 \n", "8 5.0 3 0.039 8.712000e-04 0.2709 \n", "9 5.0 2 0.052 2.293000e-03 0.7291 \n", "\n", " ICC \n", "2 1.000000e+10 \n", "4 1.000000e+03 \n", "6 6.500000e+01 \n", "8 3.100000e+02 \n", "9 3.170000e+02 " ] }, "execution_count": 8, "metadata": {}, "output_type": "execute_result" } ], "source": [ "u235_gammas.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Ground State Data \n", "\n", "With the previous functions, you can obtain most of the basic nuclear structure data. Another commodity function offered by `NucML` is the `load_ensdf_ground_states()`. This will load only the ground state for all available isotopes." ] }, { "cell_type": "code", "execution_count": 9, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:40.779899Z", "start_time": "2021-02-23T19:06:40.759888Z" } }, "outputs": [], "source": [ "ground_states = nuc_data.load_ensdf_ground_states()" ] }, { "cell_type": "code", "execution_count": 10, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:40.806891Z", "start_time": "2021-02-23T19:06:40.794886Z" } }, "outputs": [ { "data": { "text/html": [ "
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Element_w_ASpinParityHalf_LifeFlagENSDF_SpinNum_Decay_ModesModifierDecay_Info
01H0.51-1.01/2+00.000000
12H1.01-1.01+00.000000
23H0.51388800000.01/2+1=1.0000E+02 %B- ...
33He0.51-1.01/2+00.000000
44He0.01-1.00+00.000000
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" ], "text/plain": [ " Element_w_A Spin Parity Half_Life Flag ENSDF_Spin Num_Decay_Modes \\\n", "0 1H 0.5 1 -1.0 1/2+ 0 \n", "1 2H 1.0 1 -1.0 1+ 0 \n", "2 3H 0.5 1 388800000.0 1/2+ 1 \n", "3 3He 0.5 1 -1.0 1/2+ 0 \n", "4 4He 0.0 1 -1.0 0+ 0 \n", "\n", " Modifier Decay_Info \n", "0 0.000000 \n", "1 0.000000 \n", "2 = 1.0000E+02 %B- ... \n", "3 0.000000 \n", "4 0.000000 " ] }, "execution_count": 10, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ground_states.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## RIPL Cut-Off Parameters\n", "\n", "RIPL offers some recommended cut-off parameters for nuclear structure data. These will be useful when deciding the transformations applied to an ML-ready XUNDL dataset. For now, you can obtain the Cut-Off parameters using the `load_riple_parameteres()`." ] }, { "cell_type": "code", "execution_count": 11, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:41.438847Z", "start_time": "2021-02-23T19:06:41.422835Z" } }, "outputs": [], "source": [ "ripl_cutoff = nuc_data.load_ripl_parameters()" ] }, { "cell_type": "code", "execution_count": 12, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:41.841836Z", "start_time": "2021-02-23T19:06:41.823836Z" } }, "outputs": [ { "data": { "text/html": [ "
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ZAElementTemperature_MeVTemperature_UBlack_ShiftBlack_Shift_UN_Lev_ENSDFN_Max_Lev_CompleteMin_Lev_CompleteNum_Lev_Unique_SpinE_Max_N_MaxE_Num_Lev_U_SpinChiFitFlagNoxXm_ExSigmaElement_w_A
001n0.00.00.00.011110.00.000.01n
111H0.00.00.00.011110.00.000.01H
212H0.00.00.00.011110.00.000.02H
313H0.00.00.00.011110.00.000.03H
423He0.00.00.00.011110.00.000.03He
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" ], "text/plain": [ " Z A Element Temperature_MeV Temperature_U Black_Shift Black_Shift_U \\\n", "0 0 1 n 0.0 0.0 0.0 0.0 \n", "1 1 1 H 0.0 0.0 0.0 0.0 \n", "2 1 2 H 0.0 0.0 0.0 0.0 \n", "3 1 3 H 0.0 0.0 0.0 0.0 \n", "4 2 3 He 0.0 0.0 0.0 0.0 \n", "\n", " N_Lev_ENSDF N_Max_Lev_Complete Min_Lev_Complete Num_Lev_Unique_Spin \\\n", "0 1 1 1 1 \n", "1 1 1 1 1 \n", "2 1 1 1 1 \n", "3 1 1 1 1 \n", "4 1 1 1 1 \n", "\n", " E_Max_N_Max E_Num_Lev_U_Spin Chi Fit Flag Nox Xm_Ex \\\n", "0 0.0 0.0 0 \n", "1 0.0 0.0 0 \n", "2 0.0 0.0 0 \n", "3 0.0 0.0 0 \n", "4 0.0 0.0 0 \n", "\n", " Sigma Element_w_A \n", "0 0.0 1n \n", "1 0.0 1H \n", "2 0.0 2H \n", "3 0.0 3H \n", "4 0.0 3He " ] }, "execution_count": 12, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ripl_cutoff.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## All RIPL/XUNDL Data\n", "\n", "You can also load all nuclear structure levels and their energies along with some basic information. It is a good place to get started building an ML-ready dataset." ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:42.252847Z", "start_time": "2021-02-23T19:06:42.151836Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "INFO:root:Reading data from C:/Users/Pedro/Desktop/ML_Nuclear_Data/ENSDF\\CSV_Files/ensdf.csv\n" ] } ], "source": [ "ensdf = nuc_data.load_ensdf()" ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:42.323836Z", "start_time": "2021-02-23T19:06:42.310835Z" } }, "outputs": [ { "data": { "text/html": [ "
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Level_NumberEnergySpinParityHalf_LifeGammasFlagENSDF_SpinNum_Decay_ModesDecay_InfoElement_w_A
010.00.51-1.00NaN1/2+00.01H
110.01.01-1.00NaN1+00.02H
210.00.51388800000.00NaN1/2+1= 1.0000E+02 %B- ...3H
310.00.51-1.00NaN1/2+00.03He
410.00.01-1.00NaN0+00.0000004He
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" ], "text/plain": [ " Level_Number Energy Spin Parity Half_Life Gammas Flag ENSDF_Spin \\\n", "0 1 0.0 0.5 1 -1.0 0 NaN 1/2+ \n", "1 1 0.0 1.0 1 -1.0 0 NaN 1+ \n", "2 1 0.0 0.5 1 388800000.0 0 NaN 1/2+ \n", "3 1 0.0 0.5 1 -1.0 0 NaN 1/2+ \n", "4 1 0.0 0.0 1 -1.0 0 NaN 0+ \n", "\n", " Num_Decay_Modes Decay_Info \\\n", "0 0 0.0 \n", "1 0 0.0 \n", "2 1 = 1.0000E+02 %B- ... \n", "3 0 0.0 \n", "4 0 0.000000 \n", "\n", " Element_w_A \n", "0 1H \n", "1 2H \n", "2 3H \n", "3 3He \n", "4 4He " ] }, "execution_count": 14, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ensdf.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "You can also load a limited set of levels based on the RIPL cut-off parameters by specifying the `cutoff` argument:" ] }, { "cell_type": "code", "execution_count": 15, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:43.068911Z", "start_time": "2021-02-23T19:06:43.030309Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "INFO:root:Reading data from C:/Users/Pedro/Desktop/ML_Nuclear_Data/ENSDF\\CSV_Files/ensdf_cutoff.csv\n" ] } ], "source": [ "ensdf_cutoff= nuc_data.load_ensdf(cutoff=True)" ] }, { "cell_type": "code", "execution_count": 16, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:43.223946Z", "start_time": "2021-02-23T19:06:43.218947Z" } }, "outputs": [ { "data": { "text/plain": [ "(72667, 11)" ] }, "execution_count": 16, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ensdf.shape" ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:43.378959Z", "start_time": "2021-02-23T19:06:43.374960Z" } }, "outputs": [ { "data": { "text/plain": [ "(21354, 11)" ] }, "execution_count": 17, "metadata": {}, "output_type": "execute_result" } ], "source": [ "ensdf_cutoff.shape" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## ML-ready RIPL Dataset\n", "\n", "Modeling nuclear structure is tricky. There are many ways we could prepare the dataset and model it using different algorithms and approaches. One option is using processing similar to that of EXFOR. We can achieve this using the `load_ensdf_ml()` method. \n", "\n", "**NOTE: This method is experimental and the returned data should always be inspected.**" ] }, { "cell_type": "code", "execution_count": 18, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:44.219996Z", "start_time": "2021-02-23T19:06:43.773996Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "INFO:root:Dropping Ground State...\n", "INFO:root:AME: Reading and loading Atomic Mass Evaluation files from: \n", " C:/Users/Pedro/Desktop/ML_Nuclear_Data/AME/CSV_Files\\AME_all_merged_no_NaN.csv\n", "INFO:root:Dropping unnecessary features and one-hot encoding categorical columns...\n", "INFO:root:Splitting dataset into training and testing...\n", "INFO:root:Normalizing dataset...\n", "INFO:root:Fitting new scaler.\n", "INFO:root:Finished. Resulting dataset has shape (72138, 12), Training and Testing dataset shapes are (50496, 11) and (21642, 11) respesctively.\n" ] } ], "source": [ "ensdf_ml, x_train, x_test, y_train, y_test, to_scale, scaler = nuc_data.load_ensdf_ml(\n", " cutoff=False, log=True, append_ame=True, basic=1, num=True)" ] }, { "cell_type": "code", "execution_count": 19, "metadata": { "ExecuteTime": { "end_time": "2021-02-23T19:06:44.355000Z", "start_time": "2021-02-23T19:06:44.342996Z" } }, "outputs": [ { "data": { "text/html": [ "
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Level_NumberZNAAtomic_Mass_MicroMass_ExcessBinding_EnergyB_Decay_EnergyS(2n)S(n)S(p)
20281.414973-1.618364-1.511965-1.553747-1.5527631.144175-0.214506-3.5073613.2075123.2791671.675159
638711.6532131.2084361.3422901.2926791.2929330.767382-1.2136641.179749-1.036423-1.2851780.293675
457321.4623980.4803210.4781580.4794140.478960-0.595716-0.2122290.989262-1.022829-0.572432-1.124873
580771.5314790.9514550.9756890.9673730.9672810.121217-0.8338430.635374-0.879278-1.059364-0.409278
580272.2504200.9514550.9495030.9511080.9509840.065985-0.8034680.114818-0.808407-0.424349-0.445178
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" ], "text/plain": [ " Level_Number Z N A Atomic_Mass_Micro \\\n", "2028 1.414973 -1.618364 -1.511965 -1.553747 -1.552763 \n", "63871 1.653213 1.208436 1.342290 1.292679 1.292933 \n", "45732 1.462398 0.480321 0.478158 0.479414 0.478960 \n", "58077 1.531479 0.951455 0.975689 0.967373 0.967281 \n", "58027 2.250420 0.951455 0.949503 0.951108 0.950984 \n", "\n", " Mass_Excess Binding_Energy B_Decay_Energy S(2n) S(n) \\\n", "2028 1.144175 -0.214506 -3.507361 3.207512 3.279167 \n", "63871 0.767382 -1.213664 1.179749 -1.036423 -1.285178 \n", "45732 -0.595716 -0.212229 0.989262 -1.022829 -0.572432 \n", "58077 0.121217 -0.833843 0.635374 -0.879278 -1.059364 \n", "58027 0.065985 -0.803468 0.114818 -0.808407 -0.424349 \n", "\n", " S(p) \n", "2028 1.675159 \n", "63871 0.293675 \n", "45732 -1.124873 \n", "58077 -0.409278 \n", "58027 -0.445178 " ] }, "execution_count": 19, "metadata": {}, "output_type": "execute_result" } ], "source": [ "x_train.head()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "This loader function offers less flexibility than the EXFOR counterpart. The same functionalities will hopefully be integrated in the future." ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.8" } }, "nbformat": 4, "nbformat_minor": 4 }