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Sort models by different metrics (thermodynamic stability classification, convex hull distance regressions or tun time).

   Sort best models
by:
  • Discovery Acceleration Factor
  • Mean Absolute Error
  • Root Mean Squared Error
  • True Negative Rate
  • True Positive Rate
heading color best
worst
  1. MACE

    Added 2023-07-14 Published 2022-05-13 4.69M params Missing preds: 38 (0.01%) Training set: MPTrj (1.58M structures from 146k materials)

    Metrics

    • 0.88
    • 3.78
    • 0.67
    • 0.06 eV / atom
    • 0.58
    • 0.7
    • 0.1 eV / atom
    • 0.89
    • 0.8
    • 111.9 h
  2. CHGNet

    Added 2023-03-03 Published 2023-03-01 413k params Missing preds: 0 (0.00%) Training set: MPTrj (1.58M structures from 146k materials)

    Metrics

    • 0.85
    • 3.36
    • 0.61
    • 0.06 eV / atom
    • 0.51
    • 0.69
    • 0.1 eV / atom
    • 0.87
    • 0.76
    • 142.48 h
  3. ALIGNN

    Added 2023-06-02 Published 2021-02-22 4.03M params Missing preds: 0 (0.00%) Training set: MP v2022.10.28 (155k structures)

    Metrics

    • 0.84
    • 3.21
    • 0.57
    • 0.09 eV / atom
    • 0.49
    • 0.3
    • 0.15 eV / atom
    • 0.87
    • 0.67
    • 0 h
  4. M3GNet

    Added 2022-09-20 Published 2022-02-05 228k params Missing preds: 353 (0.14%) Training set: MPF.2021.2.8 (188k structures from 62.8k materials)

    Metrics

    • 0.81
    • 2.88
    • 0.57
    • 0.08 eV / atom
    • 0.44
    • 0.58
    • 0.12 eV / atom
    • 0.81
    • 0.8
    • 83.65 h
  5. CGCNN

    Added 2022-12-28 Published 2017-10-27 128k params Missing preds: 2 (0.00%) Training set: MP v2022.10.28 (155k structures)

    Metrics

    • 0.82
    • 2.86
    • 0.51
    • 0.14 eV / atom
    • 0.44
    • -0.6
    • 0.23 eV / atom
    • 0.86
    • 0.6
    • 11.52 h
  6. MEGNet

    Added 2022-11-14 Published 2021-12-18 168k params Missing preds: 0 (0.00%) Training set: Graphs of MP 2019 (133k structures)

    Metrics

    • 0.83
    • 2.96
    • 0.51
    • 0.13 eV / atom
    • 0.45
    • -0.25
    • 0.21 eV / atom
    • 0.87
    • 0.58
    • 3.44 h
  7. CGCNN+P

    Added 2023-02-03 Published 2022-02-28 128k params Missing preds: 2 (0.00%) Training set: MP v2022.10.28 (155k structures)

    Metrics

    • 0.79
    • 2.56
    • 0.5
    • 0.11 eV / atom
    • 0.39
    • 0.02
    • 0.18 eV / atom
    • 0.8
    • 0.69
    • 0 h
  8. Wrenformer

    Added 2022-11-26 Published 2021-06-21 5.17M params Missing preds: 0 (0.00%) Training set: MP v2022.10.28 (155k structures)

    Metrics

    • 0.74
    • 2.26
    • 0.47
    • 0.11 eV / atom
    • 0.34
    • -0.04
    • 0.19 eV / atom
    • 0.75
    • 0.72
    • 58.34 h
  9. BOWSR

    Added 2022-11-17 Published 2021-04-20 168k params Missing preds: 6,184 (2.41%) Training set: Graphs of MP 2019 (133k structures)

    Metrics

    • 0.71
    • 1.96
    • 0.42
    • 0.12 eV / atom
    • 0.3
    • 0.15
    • 0.17 eV / atom
    • 0.69
    • 0.72
    • 2705.45 h
  10. Voronoi RF

    Added 2022-11-26 Published 2017-07-14 0 params Missing preds: 17 (0.01%) Training set: MP v2022.10.28 (155k structures)

    Metrics

    • 0.67
    • 1.58
    • 0.33
    • 0.15 eV / atom
    • 0.24
    • -0.33
    • 0.21 eV / atom
    • 0.69
    • 0.54
    • 204.7 h

Per-Element Model Error Heatmaps

This periodic table heatmap shows the MAE of model-predicted convex hull distance projected onto each element. The errors for every structure in the test set are projected onto the fraction of each element in the composition and averaged over all structures. The error is the absolute difference per atom between predicted and actual energy distance to the convex hull.

This is meant to correct for the fact that some elements are inherently more difficult to predict since some have a wider distribution of convex hull distances.
1 H 0.26
2 He Helium
3 Li 0.064
4 Be 0.19
5 B 0.1
6 C 0.083
7 N 0.11
8 O 0.1
9 F 0.15
10 Ne Neon
11 Na 0.061
12 Mg 0.078
13 Al 0.14
14 Si 0.12
15 P 0.12
16 S 0.12
17 Cl 0.16
18 Ar Argon
19 K 0.057
20 Ca 0.075
21 Sc 0.095
22 Ti 0.12
23 V 0.1
24 Cr 0.11
25 Mn 0.14
26 Fe 0.13
27 Co 0.099
28 Ni 0.085
29 Cu 0.075
30 Zn 0.098
31 Ga 0.12
32 Ge 0.12
33 As 0.12
34 Se 0.12
35 Br 0.12
36 Kr Krypton
37 Rb 0.055
38 Sr 0.062
39 Y 0.098
40 Zr 0.13
41 Nb 0.13
42 Mo 0.1
43 Tc 0.13
44 Ru 0.14
45 Rh 0.12
46 Pd 0.1
47 Ag 0.071
48 Cd 0.069
49 In 0.098
50 Sn 0.13
51 Sb 0.1
52 Te 0.13
53 I 0.12
54 Xe Xenon
55 Cs 0.059
56 Ba 0.058
57 La 0.081
58 Ce 0.1
59 Pr 0.084
60 Nd 0.09
61 Pm 0.069
62 Sm 0.061
63 Eu 0.079
64 Gd 0.073
65 Tb 0.089
66 Dy 0.091
67 Ho 0.095
68 Er 0.067
69 Tm 0.087
70 Yb 0.078
71 Lu 0.1
72 Hf 0.13
73 Ta 0.12
74 W 0.099
75 Re 0.12
76 Os 0.11
77 Ir 0.13
78 Pt 0.12
79 Au 0.12
80 Hg 0.074
81 Tl 0.071
82 Pb 0.11
83 Bi 0.059
84 Po Polonium
85 At Astatine
86 Rn Radon
87 Fr Francium
88 Ra Radium
89 Ac 0.056
90 Th 0.1
91 Pa 0.052
92 U 0.071
93 Np 0.15
94 Pu 0.3
95 Am Americium
96 Cm Curium
97 Bk Berkelium
98 Cf Californium
99 Es Einsteinium
100 Fm Fermium
101 Md Mendelevium
102 No Nobelium
103 Lr Lawrencium
104 Rf Rutherfordium
105 Db Dubnium
106 Sg Seaborgium
107 Bh Bohrium
108 Hs Hassium
109 Mt Meitnerium
110 Ds Darmstadtium
111 Rg Roentgenium
112 Cn Copernicum
113 Nh Nihonium
114 Fl Flerovium
115 Mc Moscovium
116 Lv Livermorium
117 Ts Tennessine
118 Og Oganesson
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

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