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MethodMatch rate(%)个RMSE↓
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MethodDataValidity (%) 4个COV(%)↑Property Statistics ↓
Struc.Comp.R.PpE# elem.
FTCP5Perov-50.2454.240.000.0010.27156.00.6297
Cond-DFC-VAECarbon-240.080.000.005.20619.05
MP-201.5548.374.720.0923.71160.90.7363
Perov-573.6082.9573.9210.132.2684.1110.8373
Perov-599.9298.790.180.231.6254.7460.03684
Carbon-2499.940.000.000.94271.320
P-G-SchNetMP-2099.6575.9638.3399.573.03442.090.6411
Perov-579.6399.130.370.250.27551.3880.4552
Carbon-2448.390.000.001.533134.7
MP-2077.5176.4041.9399.744.042.4480.6234
CDVAEPerov-5100.098.5999.4598.460.12580.02640.0628
Carbon-24100.099.8083.080.14070.2850
MP-20100.086.7099.1599.490.68750.27781.432
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SR5SR10SR15SR5SR10SR15SR5SR10SR15
FTCP0.060.110.160.00.00.00.020.040.05
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Perov-5Carbon-24MP-20
Ground Truth
Sample 1
Sample 2
Sample 35 +
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MethodDataCOV-R↑AMSD-R↓AMCD-R↓COV-P↑AMSD-P↓AMCD-P↓
FTCPPerov-50.000.74477.2120.000.35823.390
Carbon-240.001.1810.000.000.882224.16
MP-204.720.65429.2710.090.19544.378
Cond-DFC-VAEPerov-573.920.15082.77310.130.31624.257
G-SchNetPerov-50.180.59621.0060.230.42591.3163
Carbon-240.000.58870.000.000.59700.00
MP-2038.330.53653.23399.570.20263.601
Perov-50.370.55101.02640.250.39671.316
CDVAECarbon-240.000.63080.000.000.81660.00
MP-2041.930.53273.27499.740.19853.567
Perov-599.450.04820.696998.460.05931.272
Carbon-2499.800.04890.0083.080.13430.00
MP-2099.150.15493.62199.490.18834.014
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