GRACE-2L-OAM-L

Version: 0.5.2 Added: 2025-09-09 Published: 2025-09-09 26.4M parameters Missing preds: 5 (0.002%)
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Predictions
κSRMEGeometry OptimizationDiscoveryDiatomics

Convex hull distance prediction errors projected onto elements

1 H 0.141
2 He 0
3 Li 0.0269
4 Be 0.027
5 B 0.0615
6 C 0.0553
7 N 0.0783
8 O 0.119
9 F 0.119
10 Ne 0
11 Na 0.0294
12 Mg 0.0358
13 Al 0.0451
14 Si 0.0576
15 P 0.0534
16 S 0.071
17 Cl 0.0979
18 Ar 0
19 K 0.0348
20 Ca 0.0351
21 Sc 0.0306
22 Ti 0.038
23 V 0.0651
24 Cr 0.0833
25 Mn 0.11
26 Fe 0.0906
27 Co 0.0473
28 Ni 0.0422
29 Cu 0.0368
30 Zn 0.0366
31 Ga 0.0453
32 Ge 0.0494
33 As 0.0548
34 Se 0.091
35 Br 0.0814
36 Kr 0
37 Rb 0.0363
38 Sr 0.0335
39 Y 0.0389
40 Zr 0.0397
41 Nb 0.0469
42 Mo 0.0562
43 Tc 0.0386
44 Ru 0.0518
45 Rh 0.0465
46 Pd 0.0441
47 Ag 0.0334
48 Cd 0.0294
49 In 0.0505
50 Sn 0.044
51 Sb 0.0582
52 Te 0.115
53 I 0.0665
54 Xe 0.04
55 Cs 0.034
56 Ba 0.034
57 La 0.0345
58 Ce 0.0326
59 Pr 0.0346
60 Nd 0.0323
61 Pm 0.0324
62 Sm 0.0336
63 Eu 0.0623
64 Gd 0.0445
65 Tb 0.0325
66 Dy 0.0347
67 Ho 0.0309
68 Er 0.0313
69 Tm 0.0315
70 Yb 0.0779
71 Lu 0.0353
72 Hf 0.0408
73 Ta 0.0722
74 W 0.0479
75 Re 0.0452
76 Os 0.052
77 Ir 0.0587
78 Pt 0.0551
79 Au 0.0567
80 Hg 0.0324
81 Tl 0.0341
82 Pb 0.0545
83 Bi 0.0457
84 Po 0
85 At 0
86 Rn 0
87 Fr 0
88 Ra 0
89 Ac 0.0304
90 Th 0.0432
91 Pa 0.0448
92 U 0.0552
93 Np 0.0905
94 Pu 0.199
95 Am 0
96 Cm 0
97 Bk 0
98 Cf 0
99 Es 0
100 Fm 0
101 Md 0
102 No 0
103 Lr 0
104 Rf 0
105 Db 0
106 Sg 0
107 Bh 0
108 Hs 0
109 Mt 0
110 Ds 0
111 Rg 0
112 Cn 0
113 Nh 0
114 Fl 0
115 Mc 0
116 Lv 0
117 Ts 0
118 Og 0
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

Model Authors

  1. Anton Bochkarev  ICAMS, Ruhr University Bochum  ICAMS, Ruhr University Bochum logo  
  2. Yury Lysogorskiy  ICAMS, Ruhr University Bochum  ICAMS, Ruhr University Bochum logo  
  3. Ralf Drautz  ICAMS, Ruhr University Bochum  ICAMS, Ruhr University Bochum logo  

Trained By

  1. Yury Lysogorskiy (ICAMS, Ruhr University Bochum)
  2. Anton Bochkarev (ICAMS, Ruhr University Bochum)

Model Info

  • Model Version 0.5.2
  • Model Type UIP
  • Targets EFSG
  • Openness OSOD
  • Train Task S2EF
  • 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: 0.03
  • max_steps: 500
  • ase_optimizer: "FIRE"
  • cell_filter: "FrechetCellFilter"
  • graph_construction_radius: 6
  • max_neighbors: null

Dependencies