diff --git "a/mlip_arena/tasks/diatomics/run.ipynb" "b/mlip_arena/tasks/diatomics/run.ipynb" --- "a/mlip_arena/tasks/diatomics/run.ipynb" +++ "b/mlip_arena/tasks/diatomics/run.ipynb" @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "id": "3200850a-b8fb-4f50-9815-16ae8da0f942", "metadata": { "tags": [] @@ -39,1652 +39,19 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "id": "90887faa-1601-4c4c-9c44-d16731471d7f", "metadata": { "scrolled": true, "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "========== ORBv2 ==========\n", - "Selected GPU cuda:0 with 40339.31 MB free memory from 1 GPUs\n", - "Downloading ORB model from https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-v2-20241011.ckpt to /global/homes/c/cyrusyc/.cache/orb/orb-v2-20241011.ckpt...\n", - "Download completed.\n", - "GPU tensorfloat matmuls precision set to 'high'. This can achieve up to 2x speedup on Nvidia A100 and H100 devices.\n" - ] - }, - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "fde27645a0014db6a912f33d326114d4", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - " 0%| | 0/118 [00:00" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "from matplotlib import pyplot as plt\n", - "\n", - "fig, axes = plt.subplots(2)\n", - "axes[0].plot(rs, fs)\n", - "axes[0].plot(rs, cs(rs))\n", - "\n", - "axes[1].plot(rs, fs - cs(rs))\n", - "\n", - "axes[1].text(0.9, 0.9, f\"MAE: { np.abs(fs - cs(rs)).mean(): .3f}\")" - ] - }, - { - "cell_type": "code", - "execution_count": 14, + "execution_count": null, "id": "e0dd4367-3dca-440f-a7a9-7fdd84183f2c", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "text/html": [ - "
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namemethodREFS^2force-flip-timesforce-total-variationenergy-diff-flip-timesenergy-grad-norm-max...energy-total-variationconservation-deviationspearman-descending-forcespearman-ascending-forcespearman-repulsion-energyspearman-attraction-energytortuosityforce-jumppbe-energy-maepbe-force-mae
117HHORB[3.7199999999999998, 3.70996794, 3.69993586, 3...[-2.253027916, -2.2530450821, -2.2531223297, -...[0.00029414, 0.00030291, 0.00033964, 0.0003847...[]4133.5637463102.248369...13.3615513.256510-0.9956130.578188-0.9746460.5031101.29445833.5989231.3806632.621806
118HeHeORB[4.433, 4.42297362, 4.41294724, 4.40292086, 4....[-0.0489044189, -0.0488109589, -0.0487890244, ...[0.00020237, 0.00022884, 0.00022473, 0.0002023...[]2125.7754583133.955726...13.1154192.880469-0.995071-0.047308-0.9713600.3394131.46219131.778227NaNNaN
119LiLiORB[6.572, 6.56198152, 6.55196304, 6.54194454, 6....[-0.6005258560000001, -0.600976944, -0.6010656...[-5.638e-05, -9.191e-05, -0.000119780000000000...[]121.673787411.264810...6.4845330.676364-0.9935050.999677-0.9997190.9489151.0486590.0691080.3040630.650049
120BeBeORB[6.138, 6.12797338, 6.11794676, 6.10792016, 6....[0.1439437866, 0.1446228027, 0.1446933746, 0.1...[0.00024622, 0.00020539, 0.00021473, 0.0002307...[]174.423075517.538560...11.7560503.683254-1.0000000.970939-0.9803680.6959561.0582020.021102NaNNaN
121BBORB[5.921, 5.91097088, 5.90094174, 5.89091262, 5....[-1.7345266341999999, -1.7349262238, -1.735033...[-5.236e-05, -9.37e-06, 1.198e-05, 1.637e-05, ...[]1149.497415833.563880...16.1967045.626231-1.0000000.923103-0.9875390.8153141.1908100.6720051.0812291.333676
..................................................................
346NhNhORBv2[6.0, 5.989982779999999, 5.979965579999999, 5....[-1.2127504348754883, -1.2130546569824219, -1....[0.0, 7.4e-07, 0.0, 7e-08, 9.54e-06, 4.87e-06,...[]1418.1774641066.461493...23.66890438.121299-0.9395790.981659-0.3461160.9923991.721098344.819311NaNNaN
347FlFlORBv2[6.0, 5.989982779999999, 5.979965579999999, 5....[-1.6584091186523438, -1.6582937240600586, -1....[0.0, 2.79e-06, 0.0, 4.8e-07, -1.968e-05, 7.6e...[]1414.5900971137.387570...18.53737346.828852-0.9797670.996953-0.3474580.9974011.522742353.778117NaNNaN
348McMcORBv2[6.0, 5.989982779999999, 5.979965579999999, 5....[0.09161853790283203, 0.09169960021972656, 0.0...[0.0, -9.4e-07, 0.0, -2.38e-06, 0.0, 0.0, 0.0,...[]1429.250003474.488620...28.76540829.080300-0.8258200.849567-0.2623980.9789961.466244332.199750NaNNaN
349LvLvORBv2[6.0, 5.989982779999999, 5.979965579999999, 5....[0.1532306671142578, 0.15334033966064453, 0.15...[0.0, -3.56e-06, 0.0, 6.36e-06, -4.78e-06, 8.1...[]1412.500944432.615990...21.35258935.098622-0.9820430.959481-0.6443780.9999911.982194344.140646NaNNaN
350TsTsORBv2[6.0, 5.989982779999999, 5.979965579999999, 5....[0.2908821105957031, 0.2906169891357422, 0.290...[0.0, 4.57e-06, 0.0, -3.1e-07, -1.051e-05, -2....[]1393.376749690.260724...21.17041630.675171-0.9917440.996975-0.8681410.7969692.002857334.536066NaNNaN
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234 rows × 21 columns

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[] 4 \n", - "118 [0.00020237, 0.00022884, 0.00022473, 0.0002023... [] 2 \n", - "119 [-5.638e-05, -9.191e-05, -0.000119780000000000... [] 1 \n", - "120 [0.00024622, 0.00020539, 0.00021473, 0.0002307... [] 1 \n", - "121 [-5.236e-05, -9.37e-06, 1.198e-05, 1.637e-05, ... [] 1 \n", - ".. ... .. ... \n", - "346 [0.0, 7.4e-07, 0.0, 7e-08, 9.54e-06, 4.87e-06,... [] 1 \n", - "347 [0.0, 2.79e-06, 0.0, 4.8e-07, -1.968e-05, 7.6e... [] 1 \n", - "348 [0.0, -9.4e-07, 0.0, -2.38e-06, 0.0, 0.0, 0.0,... [] 1 \n", - "349 [0.0, -3.56e-06, 0.0, 6.36e-06, -4.78e-06, 8.1... [] 1 \n", - "350 [0.0, 4.57e-06, 0.0, -3.1e-07, -1.051e-05, -2.... [] 1 \n", - "\n", - " force-total-variation energy-diff-flip-times energy-grad-norm-max ... \\\n", - "117 133.563746 3 102.248369 ... \n", - "118 125.775458 3 133.955726 ... \n", - "119 21.673787 4 11.264810 ... \n", - "120 74.423075 5 17.538560 ... \n", - "121 149.497415 8 33.563880 ... \n", - ".. ... ... ... ... \n", - "346 418.177464 10 66.461493 ... \n", - "347 414.590097 11 37.387570 ... \n", - "348 429.250003 4 74.488620 ... \n", - "349 412.500944 4 32.615990 ... \n", - "350 393.376749 6 90.260724 ... \n", - "\n", - " energy-total-variation conservation-deviation \\\n", - "117 13.361551 3.256510 \n", - "118 13.115419 2.880469 \n", - "119 6.484533 0.676364 \n", - "120 11.756050 3.683254 \n", - "121 16.196704 5.626231 \n", - ".. ... ... \n", - "346 23.668904 38.121299 \n", - "347 18.537373 46.828852 \n", - "348 28.765408 29.080300 \n", - "349 21.352589 35.098622 \n", - "350 21.170416 30.675171 \n", - "\n", - " spearman-descending-force spearman-ascending-force \\\n", - "117 -0.995613 0.578188 \n", - "118 -0.995071 -0.047308 \n", - "119 -0.993505 0.999677 \n", - "120 -1.000000 0.970939 \n", - "121 -1.000000 0.923103 \n", - ".. ... ... \n", - "346 -0.939579 0.981659 \n", - "347 -0.979767 0.996953 \n", - "348 -0.825820 0.849567 \n", - "349 -0.982043 0.959481 \n", - "350 -0.991744 0.996975 \n", - "\n", - " spearman-repulsion-energy spearman-attraction-energy tortuosity \\\n", - "117 -0.974646 0.503110 1.294458 \n", - "118 -0.971360 0.339413 1.462191 \n", - "119 -0.999719 0.948915 1.048659 \n", - "120 -0.980368 0.695956 1.058202 \n", - "121 -0.987539 0.815314 1.190810 \n", - ".. ... ... ... \n", - "346 -0.346116 0.992399 1.721098 \n", - "347 -0.347458 0.997401 1.522742 \n", - "348 -0.262398 0.978996 1.466244 \n", - "349 -0.644378 0.999991 1.982194 \n", - "350 -0.868141 0.796969 2.002857 \n", - "\n", - " force-jump pbe-energy-mae pbe-force-mae \n", - "117 33.598923 1.380663 2.621806 \n", - "118 31.778227 NaN NaN \n", - "119 0.069108 0.304063 0.650049 \n", - "120 0.021102 NaN NaN \n", - 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