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[WIP] Updated Matcalc Benchmark PBE with new references #9

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5180c47
Updated Matcalc Benchmark PBE with new references
rul048 May 28, 2025
61954c0
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
1f49c96
Update matcalc-benchmark-pbe.csv
rul048 May 28, 2025
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14 changes: 7 additions & 7 deletions pages/matcalc-benchmark-pbe.csv
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Original file line number Diff line number Diff line change
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Dataset,Architecture,d MAE,d STDAE,d p_diff_ind,d p_diff_rel,d sig_diff_ind,d sig_diff_rel,Ef MAE,Ef STDAE,Ef p_diff_ind,Ef p_diff_rel,Ef sig_diff_ind,Ef sig_diff_rel,K MAE,K STDAE,K p_diff_ind,K p_diff_rel,K sig_diff_ind,K sig_diff_rel,G MAE,G STDAE,G p_diff_ind,G p_diff_rel,G sig_diff_ind,G sig_diff_rel,CV MAE,CV STDAE,CV p_diff_ind,CV p_diff_rel,CV sig_diff_ind,CV sig_diff_rel,log(sigma) MAE,log(sigma) STDAE,log(sigma) p_diff_ind,log(sigma) p_diff_rel,log(sigma) sig_diff_ind,log(sigma) sig_diff_rel,f/f_DFT,T_1/2^term,t_step
MatPES,M3GNet,0.418333686,0.421147572,6.15E-08,3.94E-08,TRUE,TRUE,0.108808711,0.124468688,7.65E-31,2.74E-56,TRUE,TRUE,26.10996026,30.64843729,7.06E-66,1.52E-92,TRUE,TRUE,25.29958992,233.8792658,0.005467365,0.003433715,TRUE,TRUE,27.24895906,43.22437762,4.86E-53,3.97E-61,TRUE,TRUE,,,,,TRUE,TRUE,0.97,1636,1.96
MatPES,CHGNet,0.430374339,0.4537371,6.03E-09,2.94E-09,TRUE,TRUE,0.08215786,0.116415111,8.85E-11,4.32E-22,TRUE,TRUE,23.72668324,27.8841634,3.37E-45,2.39E-70,TRUE,TRUE,20.61025996,144.1852856,0.014705082,0.012631022,TRUE,TRUE,22.83090524,33.95409596,2.91E-52,3.47E-66,TRUE,TRUE,,,,,TRUE,TRUE,0.91,,4.92
MatPES,TensorNet,0.371426277,0.446028675,0.003874242,0.003022485,TRUE,TRUE,0.080902882,0.119354248,9.63E-10,9.21E-19,TRUE,TRUE,18.02262869,21.68063541,1.37E-06,1.11E-15,TRUE,TRUE,14.81502756,38.37166234,1,,FALSE,FALSE,13.26988714,21.53620621,2.81E-23,2.90E-40,TRUE,TRUE,0.365039674,0.287698396,0.117700773,0.060063602,FALSE,FALSE,0.93,1852,3.01
MPF,M3GNet,0.586588911,0.537624623,2.30E-34,7.62E-33,TRUE,TRUE,0.097652072,0.111683052,1.20E-23,4.73E-56,TRUE,TRUE,21.35687157,27.47417139,5.02E-24,1.10E-40,TRUE,TRUE,40.9678789,121.6616656,2.42E-37,7.20E-40,TRUE,TRUE,30.42199418,47.02615204,7.78E-59,6.62E-68,TRUE,TRUE,,,,,TRUE,TRUE,0.77,1136,2.09
MPF,TensorNet,0.58279326,0.538658991,2.03E-33,8.69E-59,TRUE,TRUE,0.102910583,0.113633415,2.94E-28,2.36E-71,TRUE,TRUE,24.42472992,34.24627817,5.76E-41,3.37E-68,TRUE,TRUE,36.0081031,55.51663247,2.17E-84,7.32E-100,TRUE,TRUE,18.23074932,28.98754308,4.99E-38,5.77E-55,TRUE,TRUE,1.454135167,0.72984558,1.64E-186,1.46E-177,TRUE,TRUE,0.75,1348,1.8
MPtrj,CHGNet,0.505472963,0.512791624,5.24E-19,3.07E-19,TRUE,TRUE,0.091746699,0.099760909,7.21E-21,1.59E-54,TRUE,TRUE,17.44791149,59.96994325,0.072130251,0.051332585,FALSE,FALSE,29.59115865,34.99410977,4.30E-70,7.46E-94,TRUE,TRUE,23.57312967,33.7078937,4.38E-57,9.79E-72,TRUE,TRUE,,,,,TRUE,TRUE,0.83,,4.4
OMat24,TensorNet,0.314650256,0.431951838,1,,FALSE,FALSE,0.052162018,0.083592375,1,,FALSE,FALSE,15.61330592,22.60364463,1,,FALSE,FALSE,15.4963306,36.95529706,0.421677082,0.260346965,FALSE,FALSE,5.966876576,11.56306626,1,,FALSE,FALSE,0.340143433,0.30621217,1,,FALSE,FALSE,0.96,1430,3.12
MatPES,M3GNet,0.369115966,0.399379143,6.25E-07,4.15E-11,TRUE,TRUE,0.11841885,0.112332064,6.21E-38,6.64E-54,TRUE,TRUE,26.10996026,30.64843729,7.06E-66,1.52E-92,TRUE,TRUE,25.29958992,233.8792658,0.005467365,0.003433715,TRUE,TRUE,27.24895906,43.22437762,4.86E-53,3.97E-61,TRUE,TRUE,,,,,TRUE,TRUE,0.97,1636,1.96
MatPES,CHGNet,0.373802173,0.420783185,3.39E-07,3.99E-12,TRUE,TRUE,0.069791872,0.088062604,4.00E-03,2.21E-04,TRUE,TRUE,23.72668324,27.8841634,3.37E-45,2.39E-70,TRUE,TRUE,20.61025996,144.1852856,0.014705082,0.012631022,TRUE,TRUE,22.83090524,33.95409596,2.91E-52,3.47E-66,TRUE,TRUE,,,,,TRUE,TRUE,0.91,,4.92
MatPES,TensorNet,0.314207978,0.413587113,0.049141377,0.002579857,TRUE,TRUE,0.065118745,0.079083966,7.32E-02,1.17E-02,FALSE,TRUE,18.02262869,21.68063541,1.37E-06,1.11E-15,TRUE,TRUE,14.81502756,38.37166234,1,,FALSE,FALSE,13.26988714,21.53620621,2.81E-23,2.90E-40,TRUE,TRUE,0.365039674,0.287698396,0.117700773,0.060063602,FALSE,FALSE,0.93,1852,3.01
MPF,M3GNet,0.508035743,0.520869103,1.44E-26,3.62E-41,TRUE,TRUE,0.091652852,0.102179589,1.61E-14,8.21E-27,TRUE,TRUE,21.35687157,27.47417139,5.02E-24,1.10E-40,TRUE,TRUE,40.9678789,121.6616656,2.42E-37,7.20E-40,TRUE,TRUE,30.42199418,47.02615204,7.78E-59,6.62E-68,TRUE,TRUE,,,,,TRUE,TRUE,0.77,1136,2.09
MPF,TensorNet,0.525046622,0.523457601,4.52E-30,3.51E-48,TRUE,TRUE,0.102756374,0.107109761,4.16E-23,1.84E-47,TRUE,TRUE,24.42472992,34.24627817,5.76E-41,3.37E-68,TRUE,TRUE,36.0081031,55.51663247,2.17E-84,7.32E-100,TRUE,TRUE,18.23074932,28.98754308,4.99E-38,5.77E-55,TRUE,TRUE,1.454135167,0.72984558,1.64E-186,1.46E-177,TRUE,TRUE,0.75,1348,1.8
MPtrj,CHGNet,0.44516438,0.488504129,4.50E-16,1.16E-26,TRUE,TRUE,0.090337769,0.088124673,1.24E-15,1.69E-28,TRUE,TRUE,17.44791149,59.96994325,0.072130251,0.051332585,FALSE,FALSE,29.59115865,34.99410977,4.30E-70,7.46E-94,TRUE,TRUE,23.57312967,33.7078937,4.38E-57,9.79E-72,TRUE,TRUE,,,,,TRUE,TRUE,0.83,,4.4
OMat24,TensorNet,0.27749464,0.403092207,1,,FALSE,FALSE,0.058386086,0.085279597,1,,FALSE,FALSE,15.61330592,22.60364463,1,,FALSE,FALSE,15.4963306,36.95529706,0.421677082,0.260346965,FALSE,FALSE,5.966876576,11.56306626,1,,FALSE,FALSE,0.340143433,0.30621217,1,,FALSE,FALSE,0.96,1430,3.12