test mace_mp_0b, no noticeable performance improvement

https://github.com/ACEsuit/mace-mp/releases/tag/mace_mp_0b

Author: janosh

matbench_discovery/preds.py

@@ -44,8 +44,10 @@ class PredFiles(Files):
     # m3gnet_direct = "m3gnet/2023-05-30-m3gnet-direct-wbm-IS2RE.csv.gz"
     # m3gnet_ms = "m3gnet/2023-06-01-m3gnet-manual-sampling-wbm-IS2RE.csv.gz"
 
-    # MACE trained on original M3GNet training set
+    # MACE-MP as published in https://arxiv.org/abs/2401.00096 trained on MPtrj
     mace = "mace/2023-12-11-mace-wbm-IS2RE-FIRE-no-bad.csv.gz"
+    # https://github.com/ACEsuit/mace-mp/releases/tag/mace_mp_0b
+    # mace_0b = "mace/2024-07-20-mace-wbm-IS2RE-FIRE-no-bad.csv.gz"
 
     # original MEGNet straight from publication, not re-trained
     megnet = "megnet/2022-11-18-megnet-wbm-IS2RE.csv.gz"
@@ -138,7 +140,9 @@ def load_df_wbm_with_preds(
             for col in df_preds
             if col.startswith((f"e_form_per_atom_{model_key}", f"e_{model_key}_"))
         ]
-        if cols:
+        if model_name == "mace_0b":
+            df_out["mace_0b"] = df_preds["e_form_per_atom_mace"]
+        elif cols:
             if len(cols) > 1:
                 print(
                     f"Warning: multiple pred cols for {model_name=}, using {cols[0]!r} "

models/mace/2024-07-20-mace-wbm-IS2RE-FIRE-bad.csv

@@ -0,0 +1,234 @@
+material_id,mace_energy,formula,e_form_per_atom_mace,e_form_per_atom_mp2020_corrected
+wbm-1-2538,-3086497.1001,Al4 Pu8,-257197.3313,0.081082
+wbm-1-2540,-135165.0428,Al2 Pu2,-33782.254,0.152267
+wbm-1-4614,-14068.0855,B6 V2 Zn2,-1400.7322,-0.258366
+wbm-1-7170,-17135000743184.81,C1 Cl2 Cr2,-3427000148630.761,-0.653116
+wbm-1-7178,-67.0994,C1 Cl2 Mn2,-7.4155,-0.629001
+wbm-1-7210,-143384.6321,C1 Cl1 Yb2,-35842.7724,-0.924741
+wbm-1-7915,-60318.9945,C2 Mn4 S2,-7532.0778,-0.243502
+wbm-1-9609,-187.3633,Cd2 U2,-40.7337,0.174715
+wbm-1-12552,-54.3221,Ce2 Cr2,-5.7875,0.404241
+wbm-1-13252,-73.4578,Cu2 U1,-17.9893,0.166801
+wbm-1-14430,-102.7055,Cu1 U2,-25.3412,0.202131
+wbm-1-16685,-30065839690.1417,F2 Ga2,-7516459920.2966,-1.771226
+wbm-1-16686,-81.8965,F1 Ga1,-38.7095,-1.639993
+wbm-1-16687,-253284507878.9284,F2 Ga2,-63321126967.4933,-1.787569
+wbm-1-16688,-337.8028,F4 Ga4,-39.9866,-1.80672
+wbm-1-16693,-79405075385.2612,F2 In2,-19851268844.2147,-1.867572
+wbm-1-16695,-115121464286.0771,F2 In2,-28780366069.4187,-1.873968
+wbm-1-18047,-167390328179.0435,Fe1 Pr6 Te2,-18598925348.4939,-0.695592
+wbm-1-18057,-5677673758.919,Fe1 Te2 Tm6,-630852635.3502,-0.695014
+wbm-1-20801,-122.7452,H4 Pd1 V2,-12.261,-0.052741
+wbm-1-21084,-125263446304.3405,Cl2 Cr2 H2,-20877241046.023,-0.58351
+wbm-1-21091,-236.1558,Cl2 H2 Mn2,-34.8226,-0.647341
+wbm-1-21606,174504371040.8752,Hf1 U1,87252185531.0619,0.21813
+wbm-1-21936,-418.0979,I2 Th2,-100.2703,-0.751457
+wbm-1-24880,-14245.6933,Cs1 Li1,-7121.4445,0.250623
+wbm-1-25840,-76220899466.6691,Li1 Nb3 O4,-9527612426.9142,-2.161646
+wbm-1-30137,-1986.1288,Mo6 Pb2,-239.2037,0.440103
+wbm-1-30382,-36454.8918,Mn2 Mo2 N4,-4547.8718,-0.454302
+wbm-1-31690,-432.9293,Cl2 Cr2 N1,-80.6358,-0.891652
+wbm-1-31699,-97336.4188,Cl2 Mn2 N1,-19461.5301,-0.83252
+wbm-1-31873,-562.1209,Fe4 N2 Zn2,-63.7213,-0.042539
+wbm-1-36436,-1445.7086,Ag1 As1 O2,-357.3134,-0.858976
+wbm-1-36437,-2632.0295,Ag2 As2 O4,-324.8899,-0.858682
+wbm-1-39225,-17425599367.6506,Na1 Nb2 O3,-2904266555.5577,-2.073151
+wbm-1-39628,-53874201969.604,O6 Se2,-6734275241.6165,-0.65332
+wbm-1-41837,-30639193.0301,Nb4 O5,-3404347.5435,-2.255679
+wbm-1-44209,-362.0068,Fe2 O2 Zr6,-28.9773,-0.920858
+wbm-1-44290,-5822618608213.406,Ga4 O2,-970436434698.7958,-0.877827
+wbm-1-44593,-655.6918,Br2 O2 S2,-105.9656,0.287202
+wbm-1-44595,-2336.2146,O1 Sc2,-773.0966,-2.171338
+wbm-1-48910,-560.5527,Fe1 S2 Zr6,-54.8366,-0.825408
+wbm-1-49262,-18522907937.1551,Fe1 S2 Sc6,-2058100875.9359,-0.895744
+wbm-1-50438,-15828560.0108,Ca1 S1 Zn2,-3957137.9631,-0.231725
+wbm-1-50693,-3958.5785,La3 S1,-985.0343,-0.568702
+wbm-1-50695,-35820.4002,Mn4 S2,-5962.7476,-0.249572
+wbm-1-50894,-28458359706.5192,S1 Sr1 Zn2,-7114589924.6692,-0.28239
+wbm-1-51426,-122304.3831,Fe1 Sc6 Se2,-13583.5411,-0.855886
+wbm-1-53007,-7196994.6784,La3 Se1,-1799244.2116,-0.64713
+wbm-1-53798,-131096611.0621,Pu4 Ru2 Si4,-13109651.3457,-0.52531
+wbm-1-54207,-7149.0928,Se2 Si6,-888.7584,0.288348
+wbm-1-55710,-701902771.4304,S2 Sc2 Si2,-116983790.0843,-1.300269
+wbm-1-55714,-8063.7584,S2 Si2 Ti2,-1338.2847,-1.107965
+wbm-1-59832,-6558024.6335,Cs3 Y1,-1639503.8702,0.67188
+wbm-2-624,-15411.1747,Al2 Fe1 Pu6,-1701.0674,0.333654
+wbm-2-785,-1579.9781,Al2 Ni1 Pu6,-164.5667,0.26695
+wbm-2-10700,-111127810815.2348,Cl2 Fe2,-27781952698.9564,-0.582175
+wbm-2-10726,-54.8537,Cl2 Mn2,-8.5152,-0.514588
+wbm-2-14734,-361.3164,Cu4 U8,-21.2157,0.151117
+wbm-2-15009,-43.1294,F2 Np1,-9.0942,-2.964585
+wbm-2-16795,-1210052146067.5571,Fe2 In3 Pu3,-151256518249.9448,0.029738
+wbm-2-18145,-206663707219.7779,Fe1 Ho6 Se2,-22962634130.8629,-0.798463
+wbm-2-18147,-1132997759425.3433,Fe1 Se2 Tb6,-125888639931.4466,-0.801183
+wbm-2-21201,-21767.3135,Br1 H3 Zr2,-3623.2597,-0.544295
+wbm-2-21683,-6239817.8803,Ba1 H8 Mg2 Zn1,-519982.1493,-0.200227
+wbm-2-21684,-3258.5471,H8 Mg2 Sr1 Zn1,-268.8906,-0.177172
+wbm-2-25992,-1467737.5069,Fe2 Ge2 Mg1,-293541.9441,0.152638
+wbm-2-26404,-853.9119,Mg1 Ni2 U3,-134.4795,0.140551
+wbm-2-26940,-57758495490.6736,Mg1 S1 Zn2,-14439623870.7301,0.084876
+wbm-2-27756,-12501.1048,Ce2 Fe2 Mn2,-2075.6624,0.1511
+wbm-2-37110,-974.1261,As2 Co2 O2 Pu2,-114.6015,-1.507401
+wbm-2-37116,-150.1943,Cr2 I2 O2,-20.6964,-1.226912
+wbm-2-37219,-222510649330.326,Ga4 O2,-37085108218.2824,-0.90427
+wbm-2-37371,-45981.173,O2 Pd2 Tm6,-4593.5439,-1.704568
+wbm-2-37574,-15757.8611,O2 U6 Zn2,-1567.9074,-0.818691
+wbm-2-41746,-34435366296.5174,In2 Pu2 Ru2,-5739227707.3216,0.092834
+wbm-2-42047,-51167441232.4872,Fe1 Ho6 S2,-5685271243.2507,-0.804917
+wbm-2-42049,-1118435183941.0115,Fe1 S2 Tb6,-124270575988.6076,-0.80589
+wbm-2-42240,-149502964928.2641,Co1 S2 Sc6,-16611440541.766,-0.933236
+wbm-2-42241,-625645721694.5845,Cu1 S2 Sc6,-69516191293.9137,-0.861156
+wbm-2-42243,-54822756.0025,Mn1 S2 Sc6,-6091411.2865,-0.863943
+wbm-2-42246,-32415653.2461,Re1 S2 Sc6,-3601732.8378,-0.886972
+wbm-2-44045,-31167.7659,Co1 Sc6 Se2,-3457.4016,-0.896229
+wbm-2-44050,-45267101729.6422,Cu1 Sc6 Se2,-5029677964.6111,-0.834116
+wbm-2-44069,-164703.5233,Pd1 Sc6 Se2,-18294.9223,-0.977292
+wbm-2-45981,-152.6771,Pt2 Pu4 Si4,-6.1479,-0.465644
+wbm-2-47151,-13673561.2951,As2 Cr2 Si2,-2278920.2797,-0.128079
+wbm-2-47385,-91.02,Fe2 Se2 Si2,-9.5303,-0.222955
+wbm-3-1018,-907.8682,Al2 Mn1 Pu6,-89.512,0.313527
+wbm-3-1187,-960.0536,Al2 Pu6 Rh1,-95.5101,0.289204
+wbm-3-4077,-65.8593,Al1 Cu1 U2,-8.8579,0.007553
+wbm-3-7691,-127.1863,B2 N3 Nb3 Zn2,-5.7078,-0.289364
+wbm-3-7827,-39775.1874,B2 Fe1 O6 Th2,-3610.1006,-2.616397
+wbm-3-8162,-295775239.3412,B2 U3 Zn7,-24647931.9409,0.172905
+wbm-3-8774,-150.7174,B6 Yb1 Zn2,-11.8424,0.081484
+wbm-3-9438,-191516362.3104,B2 Fe2 N2 Pu2,-23939535.9406,-0.922508
+wbm-3-9778,-164.5806,B2 Ir2 Ta2,-18.3049,-0.604352
+wbm-3-10113,-91.4713,Bi2 Np4,-5.3332,0.176323
+wbm-3-10716,-44642878.094,Ba2 C4 Fe2,-5580352.5501,0.270118
+wbm-3-11530,-387651315.7303,Br2 C1 Fe2,-77530257.5047,-0.101914
+wbm-3-11555,-5176483733.8733,C1 Fe2 Se2,-1035296740.3314,-0.121227
+wbm-3-15248,-161861505767.766,Cl2 Co2,-40465376437.7701,-0.347977
+wbm-3-15251,-2172.2169,Cl2 Cr2,-537.6105,-0.574914
+wbm-3-15276,-89973879346.0516,Cl2 Fe2,-22493469831.6607,-0.581499
+wbm-3-15326,-54.9473,Cl2 Mn2,-8.5386,-0.514649
+wbm-3-16352,-18287.8485,Co6 U4,-1820.0033,-0.154335
+wbm-3-17676,-610012276694.9834,Co1 Se2 Tb6,-67779141850.4468,-0.85891
+wbm-3-17678,-586164.8575,Co1 Se2 Tm6,-65124.983,-0.845083
+wbm-3-17682,-9831628845.1128,Co1 Se2 Y6,-1092403199.2397,-0.853333
+wbm-3-18515,-54.9926,Ce2 Cr2,-5.9551,0.446685
+wbm-3-18858,-12151.0178,Cr2 Np4,-2013.3201,0.405808
+wbm-3-19048,-22631.8324,Cr2 U2,-5647.4859,0.325754
+wbm-3-21000,-125.4443,Cu1 Pd1 U2,-23.3956,0.057107
+wbm-3-21002,-126.2547,Cu1 Pd1 U2,-23.5982,0.054336
+wbm-3-21031,-72.5043,Cu1 Pt1 U2,-9.9378,-0.119625
+wbm-3-21111,-234.8544,Cu1 Ru1 U2,-49.7245,0.07519
+wbm-3-21582,-98191302917.4675,Cu2 U4,-16365217144.0172,0.238712
+wbm-3-21585,-638.1564,Cu2 U2,-151.8438,0.072015
+wbm-3-24197,-61420.2927,Co1 Fe2 Np6,-6813.1731,0.386769
+wbm-3-24484,-18330913417.3811,Fe2 In1 Np2,-3666182674.3588,0.072939
+wbm-3-25664,-491.6552,Cs3 Fe7,-42.9679,1.116841
+wbm-3-25985,-132.0612,Cu1 Fe1 U2,-24.2273,0.207513
+wbm-3-26485,-162829758714.7017,Fe2 In2 Pu2,-27138293110.6204,0.241015
+wbm-3-26765,-548.423,Fe4 Pu8,-33.3667,0.045658
+wbm-3-26887,-129278.5188,Er6 Fe1 Se2,-14359.6216,-0.798082
+wbm-3-26889,-138237340184.957,Fe1 Lu6 Se2,-15359704460.3681,-0.789419
+wbm-3-26896,-1616670.8515,Fe1 Se2 Tm6,-179625.4977,-0.796251
+wbm-3-29072,-2357.787,Ga1 Pu2,-775.4078,-0.120241
+wbm-3-32042,-294.7262,H4 Pu6 Si2,-15.4512,-0.217368
+wbm-3-32219,-1423235.2446,H6 Mn2 Pd2,-142318.6205,0.03274
+wbm-3-32332,-105.15,H6 Pd2 V2,-5.6266,-0.062299
+wbm-3-33397,-88547477198.883,H2 I2 V2,-14757912862.0165,-0.233486
+wbm-3-34759,-125.0504,Ir2 Pu4,-8.3837,-0.31183
+wbm-3-37956,-238331.9352,Ce2 Mg4 Mn2,-29786.918,0.069181
+wbm-3-37957,-337.1966,Ce2 Mg4 Mn2,-37.5756,0.069199
+wbm-3-38297,-1757511903.7038,Mg6 Si2 U4,-146459319.8286,0.294126
+wbm-3-41026,-526755.2774,Mn2 Yb1,-175578.4713,0.54818
+wbm-3-41484,-191.4862,Bi2 Mn1 Np6,-10.7729,0.175808
+wbm-3-41503,-52566655989.5192,Cd4 Ce2 Mn2,-6570831994.4547,-0.054615
+wbm-3-41797,-15439366.0199,Fe2 Mn2 U2,-2573218.0288,0.002232
+wbm-3-41808,-3067.7484,Ce2 Ga4 Mn2,-378.1807,-0.438035
+wbm-3-41931,-89417152227.4861,Br2 Ga2 Mn2,-14902858700.178,-0.063225
+wbm-3-42660,-431.8998,Mn1 Np6 Sb2,-37.4641,0.420456
+wbm-3-42889,-134.2276,Mn2 Pu2 Sn2,-13.2248,-0.232927
+wbm-3-42965,-306.2747,Mn1 Np6 Te2,-23.7759,0.239355
+wbm-3-44537,-453.3412,N6 Pu2 Zn2,-37.4433,-0.452608
+wbm-3-45016,-53032.1893,F1 N1 Si2 U6,-5294.3804,-0.414811
+wbm-3-48800,-6613933.4687,Cs4 Ni2 Sm2,-826738.6112,0.610996
+wbm-3-48848,-61.2565,Cu1 Ni1 U2,-7.1986,0.142854
+wbm-3-50022,-197.4467,Ni2 U2,-40.8259,0.015833
+wbm-3-51276,-30192487.3638,In2 O6 P2,-3019244.1354,-2.019097
+wbm-3-54534,-23314.285,O6 P2 Th1,-2585.1516,-2.412845
+wbm-3-54536,-2149.8404,O6 P2 U1,-233.2231,-2.269254
+wbm-3-56586,-417653.4305,Al2 O2 U6,-41756.9672,-0.932748
+wbm-3-57202,-27756746.8178,Co2 O2 Sc6,-2775668.9363,-1.200022
+wbm-3-60164,-58517.1397,In2 Pd2 Pu2,-9745.4568,-0.407627
+wbm-3-61920,-389.4542,In2 Pu2 Rh2,-56.7811,-0.395865
+wbm-3-62041,-1798.691,Pu4 Rh2,-287.8152,-0.212414
+wbm-3-62042,-9054.4561,Pu6 Rh2,-1119.2651,-0.183387
+wbm-3-63070,-24212720946.806,In2 Pu2 Ru2,-4035453482.3697,0.058508
+wbm-3-63538,-1215684.7269,Co1 S2 Tm6,-135071.4997,-0.852524
+wbm-3-63540,-98312617896.5841,Co1 S2 Y6,-10923624204.8233,-0.849022
+wbm-3-63567,-28470548489700.086,Cu1 La6 S2,-3163394276628.7896,-0.919651
+wbm-3-63605,-1761233764123.6724,Er6 Fe1 S2,-195692640453.3922,-0.805687
+wbm-3-63612,-386779.5664,Fe1 S2 Tm6,-42970.775,-0.806276
+wbm-3-63739,-47597866.4308,Dy6 Pd1 S2,-5288647.3715,-0.958847
+wbm-3-63740,-222812416.7742,Er6 Pd1 S2,-24756930.769,-0.949051
+wbm-3-63741,-109530939940.5297,Ho6 Pd1 S2,-12170104433.3987,-0.953753
+wbm-3-63746,-42343196904.2438,Pd1 S2 Tb6,-4704799651.5545,-0.965552
+wbm-3-63747,-614204.7626,Pd1 S2 Tm6,-68240.6068,-0.943414
+wbm-3-65610,-4696871823331.372,Eu1 S1 Zn2,-1174217955828.7405,-0.306721
+wbm-3-65612,-9110498.681,S1 Zn6,-1301498.2128,-0.055929
+wbm-3-67644,-175490.3213,Pd1 Se2 Tm6,-19494.6932,-0.951692
+wbm-3-70397,-520737.2388,As2 Np2 Si2,-86781.8387,-0.301293
+wbm-3-70761,-183752.5984,Co2 Pu2 Si2,-30616.4756,-0.090081
+wbm-3-70800,-68361885383.3596,Cr4 Se3 Si1,-8545235666.2724,-0.250262
+wbm-3-70895,-17169122625.8734,Cu1 Pu2 Si1,-4292280646.9533,0.014708
+wbm-3-71022,-2793.5857,Fe1 Pu2 Si1,-687.771,-0.12308
+wbm-3-71327,-86013.9791,Mn1 Pu2 Si1,-21492.6963,-0.225519
+wbm-3-75902,-72057106084.5259,Pd3 Rb3 V3,-8006345115.4214,1.041439
+wbm-3-77238,-197.2828,Ge1 U2 Zn3,-27.7163,-0.01352
+wbm-3-78738,-86914.4123,U4 Zn2,-14477.7879,0.177513
+wbm-3-78739,-118.0551,U2 Zn2,-23.2382,-0.03297
+wbm-4-4264,-474.5466,B2 C2 Ni2 Si2,-52.54,0.219031
+wbm-4-4494,-202291028.4284,B2 Fe2 N2 Ti2,-25286370.7984,-0.857155
+wbm-4-6775,-2835.5051,Cl2 Fe4 Np4,-274.7365,-0.274697
+wbm-4-6786,-33900540271.2388,Cl2 Fe2 Np2,-5650090037.6557,-0.776054
+wbm-4-8534,-2286.1883,Ce2 Cr1,-754.8897,0.286984
+wbm-4-8870,-65719397129.3515,Cr4 U4,-8214924630.6967,0.324839
+wbm-4-8916,-1006.6292,Cs2 Pm1 Th1,-248.1685,1.256662
+wbm-4-8919,-8518.425,Cs2 Pm1 Pr1,-2126.7757,0.94059
+wbm-4-9910,-133.8294,Cu2 U2,-25.762,0.127535
+wbm-4-11465,-1999.4222,Br2 Fe4 Np4,-191.1713,-0.202282
+wbm-4-12543,-335208998868.917,Fe4 In4 Pu4,-27934083230.5799,-0.067696
+wbm-4-15125,-69683720642.4342,Ge4 Pu8,-5806976709.15,-0.222776
+wbm-4-15565,-7847258995.0539,Cl1 H3 V2,-1307876494.3351,-0.299508
+wbm-4-16314,-496.8861,H8 La1 Mg2 Zn1,-38.4817,-0.157335
+wbm-4-16315,-812.2891,H8 Mg2 Nd1 Zn1,-64.7793,-0.120283
+wbm-4-16316,-40512870.7867,H8 Mg2 Pr1 Zn1,-3376069.653,-0.12474
+wbm-4-16326,-420.1533,H8 Mn3 Pr1,-30.1814,-0.232093
+wbm-4-16515,-69.019,H1 Pb1 V3,-6.9324,0.111999
+wbm-4-19058,-5722.9191,Mg2 P1 S1,-1427.668,-0.199514
+wbm-4-20704,-149.4753,Mn2 Nd1 Np1,-28.3588,0.158085
+wbm-4-21244,-3701.8134,Fe4 Mn2 Np2,-452.9642,0.169747
+wbm-4-22535,-60945.2709,F1 Ga2 N1 U6,-6086.168,-0.357747
+wbm-4-25379,-46158.3762,Fe1 O4 Tm3,-5764.8685,-2.704884
+wbm-4-25383,-2118.738,Fe1 O4 Zr3,-258.3868,-2.278952
+wbm-4-28290,-43544107.9343,Al6 O2 Zn2,-4354407.4422,-0.901924
+wbm-4-29655,-2536972.533,Cd2 P1 S1,-634240.4101,-0.099094
+wbm-5-132,-1295.9623,Ag4 U4,-154.9333,0.239417
+wbm-5-2613,-471.7584,B2 C2 Mn2 Zn2,-52.3874,0.678273
+wbm-5-4091,-353690522610.4234,As1 Cl2 Cr2,-70738104516.7979,-0.424363
+wbm-5-5369,-1686623.4532,Cs4 Pr2,-281101.7183,0.588052
+wbm-5-7683,-153.8445,Fe2 Pu2 Zn1,-21.4218,0.191239
+wbm-5-8247,-5553546.5153,Fe4 Tm4,-694186.8415,0.371251
+wbm-5-10041,-85.0205,Cl2 H2 Mn2,-9.6333,-0.647065
+wbm-5-11353,-42.4962,Li1 Np1 P2 Pt2,-0.7785,4.607063
+wbm-5-11759,-5722.9191,Mg2 P1 S1,-1427.668,-0.166109
+wbm-5-12680,-5442.6075,Mg1 Mn2 Ti3,-899.8328,-0.149181
+wbm-5-13278,-39.2164,Ge2 Mn2 Sm2,-0.3682,4.73841
+wbm-5-13574,-30984556906.16,Ce2 Mn2 Zn4,-3873069608.8664,-0.166957
+wbm-5-13578,-42912919291.6638,Mn2 U2 Zn4,-5364114905.7148,-0.114347
+wbm-5-15730,-103.2872,Fe1 O1 Sm3,-15.7315,-0.842382
+wbm-5-15731,-23971692476.9289,Fe1 O1 Tb3,-4794338490.5104,-0.885706
+wbm-5-15809,-93.842,Fe1 O1 Sc3,-12.8742,-1.007399
+wbm-5-15982,-102.6999,Fe2 Ni2 P4,-6.5683,-0.155733
+wbm-5-16187,-73.2414,Cl2 Ni2 P1,-10.7598,-0.634943
+wbm-5-16580,-2536972.533,Cd2 P1 S1,-634240.4101,-0.099075
+wbm-5-18691,-48521132671.9874,La4 S2,-8086855440.8294,-1.314534
+wbm-5-19710,-236528.0746,Fe2 Pb2 Si4,-29560.251,0.154857
+wbm-5-20775,-127.2794,Br2 Si2 V2,-16.0135,-0.405239
+wbm-5-22536,-119.2614,Cd1 U3 Zn2,-13.6575,0.390361
+wbm-5-22642,-73477450756.3736,Ru1 U3 Zn2,-12246241785.1176,0.172605
+wbm-5-22935,-6468185.5404,Hf2 I2 Zn2,-1078026.8196,-0.585967

models/mace/2024-07-20-mace-wbm-IS2RE-FIRE-no-bad.csv.gz

@@ -25,7 +25,7 @@
 module_dir = os.path.dirname(__file__)
 task_type = Task.IS2RE
 e_form_mace_col = "e_form_per_atom_mace"
-date = "2023-12-11"
+date = "2024-07-20"
 glob_pattern = f"{date}-mace-wbm-{task_type}*/*.json.gz"
 file_paths = sorted(glob(f"{module_dir}/{glob_pattern}"))
 print(f"Found {len(file_paths):,} files for {glob_pattern = }")
@@ -88,19 +88,21 @@
 
 
 # %%
-bad_mask = (df_wbm[e_form_mace_col] - df_wbm[MbdKey.e_form_dft]) < -5
-print(f"{sum(bad_mask)=}")
-
+bad_mask = abs(df_wbm[e_form_mace_col] - df_wbm[MbdKey.e_form_dft]) > 5
+n_preds = len(df_wbm[e_form_mace_col].dropna())
+print(f"{sum(bad_mask)=} is {sum(bad_mask) / len(df_wbm):.2%} of {n_preds:,}")
 out_path = file_paths[0].rsplit("/", 1)[0]
 df_mace = df_mace.round(4)
 df_mace.select_dtypes("number").to_csv(f"{out_path}.csv.gz")
 df_mace[~bad_mask].select_dtypes("number").to_csv(f"{out_path}-no-bad.csv.gz")
-df_mace.reset_index().to_json(f"{out_path}.json.gz", default_handler=as_dict_handler)
 
 df_bad = df_mace[bad_mask].drop(columns=[Key.cse, struct_col])
 df_bad[MbdKey.e_form_dft] = df_wbm[MbdKey.e_form_dft]
 df_bad.to_csv(f"{out_path}-bad.csv")
 
-# in_path = f"{module_dir}/2023-12-11-mace-wbm-IS2RE-FIRE-no-bad"
+df_mace.reset_index().to_json(f"{out_path}.json.gz", default_handler=as_dict_handler)
+
+
+# in_path = f"{module_dir}/2024-07-20-mace-wbm-IS2RE-FIRE-no-bad"
 # df_mace = pd.read_csv(f"{in_path}.csv.gz").set_index(Key.mat_id)
 # df_mace = pd.read_json(f"{in_path}.json.gz").set_index(Key.mat_id)

models/mace/join_mace_results.py

@@ -38,17 +38,16 @@
 device = "cuda" if torch.cuda.is_available() else "cpu"
 # whether to record intermediate structures into pymatgen Trajectory
 record_traj = False  # has no effect if relax_cell is False
-model_name = "https://tinyurl.com/5yyxdm76"
+model_name = "https://github.com/ACEsuit/mace-mp/releases/download/mace_mp_0b/mace_agnesi_medium.model"
+# model_name = "https://tinyurl.com/5yyxdm76"
 ase_filter: Literal["frechet", "exp"] = "frechet"
 
 slurm_vars = slurm_submit(
     job_name=job_name,
     out_dir=out_dir,
-    account="matgen",
-    time="11:55:0",
     array=f"1-{slurm_array_task_count}",
     # slurm_flags="--qos shared --constraint gpu --gpus 1",
-    slurm_flags="--qos shared --constraint cpu --mem 32G",
+    slurm_flags="--ntasks=1 --cpus-per-task=1 --partition high-priority",
 )
 
 

models/mace/test_mace.py

@@ -115,6 +115,7 @@ ignore = [
   "TRY301",
 ]
 pydocstyle.convention = "google"
+isort.known-first-party = ["matbench_discovery"]
 isort.known-third-party = ["wandb"]
 isort.split-on-trailing-comma = false