PET-OAM-XL

Version: 1.0.0 Added: 2026-01-10 Published: 2026-01-10 730M parameters Missing preds: 0
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Predictions
κSRMEGeometry OptimizationDiscovery

Convex hull distance prediction errors projected onto elements

1 H 0.12
2 He 0.00
3 Li 0.02
4 Be 0.02
5 B 0.04
6 C 0.04
7 N 0.06
8 O 0.11
9 F 0.11
10 Ne 0.00
11 Na 0.02
12 Mg 0.03
13 Al 0.03
14 Si 0.04
15 P 0.04
16 S 0.06
17 Cl 0.08
18 Ar 0.00
19 K 0.03
20 Ca 0.03
21 Sc 0.02
22 Ti 0.03
23 V 0.05
24 Cr 0.07
25 Mn 0.10
26 Fe 0.08
27 Co 0.04
28 Ni 0.03
29 Cu 0.03
30 Zn 0.03
31 Ga 0.04
32 Ge 0.04
33 As 0.04
34 Se 0.07
35 Br 0.07
36 Kr 0.00
37 Rb 0.03
38 Sr 0.03
39 Y 0.03
40 Zr 0.03
41 Nb 0.04
42 Mo 0.04
43 Tc 0.03
44 Ru 0.04
45 Rh 0.04
46 Pd 0.04
47 Ag 0.03
48 Cd 0.02
49 In 0.04
50 Sn 0.03
51 Sb 0.04
52 Te 0.10
53 I 0.05
54 Xe 0.04
55 Cs 0.04
56 Ba 0.03
57 La 0.03
58 Ce 0.03
59 Pr 0.03
60 Nd 0.02
61 Pm 0.03
62 Sm 0.03
63 Eu 0.06
64 Gd 0.04
65 Tb 0.03
66 Dy 0.03
67 Ho 0.02
68 Er 0.02
69 Tm 0.02
70 Yb 0.05
71 Lu 0.02
72 Hf 0.03
73 Ta 0.06
74 W 0.04
75 Re 0.03
76 Os 0.04
77 Ir 0.05
78 Pt 0.05
79 Au 0.05
80 Hg 0.03
81 Tl 0.03
82 Pb 0.05
83 Bi 0.03
84 Po 0.00
85 At 0.00
86 Rn 0.00
87 Fr 0.00
88 Ra 0.00
89 Ac 0.03
90 Th 0.03
91 Pa 0.03
92 U 0.05
93 Np 0.08
94 Pu 0.19
95 Am 0.00
96 Cm 0.00
97 Bk 0.00
98 Cf 0.00
99 Es 0.00
100 Fm 0.00
101 Md 0.00
102 No 0.00
103 Lr 0.00
104 Rf 0.00
105 Db 0.00
106 Sg 0.00
107 Bh 0.00
108 Hs 0.00
109 Mt 0.00
110 Ds 0.00
111 Rg 0.00
112 Cn 0.00
113 Nh 0.00
114 Fl 0.00
115 Mc 0.00
116 Lv 0.00
117 Ts 0.00
118 Og 0.00
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

Model Authors

  1. Filippo Bigi  COSMO, EPFL  
  2. Paolo Pegolo  COSMO, EPFL  
  3. Arslan Mazitov  COSMO, EPFL  
  4. Michele Ceriotti  COSMO, EPFL  

Model Info

  • Model Version 1.0.0
  • Model Type Transformer
  • Targets EFSG
  • Openness OSOD
  • Train Task S2EFS
  • Test Task IS2RE-SR
  • Trained for Benchmark Yes

Training Set

OMat24: 101M structures from 3.23M materials

Subsampled Alexandria: 10.4M structures from 3.23M materials

MPtrj: 1.58M structures from 146k materials

Hyperparameters

  • max_force: 0.02
  • max_steps: 500
  • ase_optimizer: "FIRE"
  • cell_filter: "FrechetCellFilter"
  • d_pet: 640
  • d_node: 2560
  • d_feedforward: 1280
  • d_head: 640
  • num_gnn_layers: 5
  • num_attention_layers: 3
  • cutoff: 10
  • num_neighbors_adaptive: 40
  • cutoff_width: 0.5
  • cutoff_function: "Bump"

Dependencies