GRACE-2L-OAM-L

Version: 0.5.2 Added: 2025-09-09 Published: 2025-09-09 26.4M parameters Missing preds: 5 (0.002%)
Repo Paper Docs DOI Files PR Checkpoint
Predictions
κSRMEGeometry OptimizationDiscoveryDiatomics

Convex hull distance prediction errors projected onto elements

1 H 0.14
2 He 0.00
3 Li 0.03
4 Be 0.03
5 B 0.06
6 C 0.06
7 N 0.08
8 O 0.12
9 F 0.12
10 Ne 0.00
11 Na 0.03
12 Mg 0.04
13 Al 0.05
14 Si 0.06
15 P 0.05
16 S 0.07
17 Cl 0.10
18 Ar 0.00
19 K 0.03
20 Ca 0.04
21 Sc 0.03
22 Ti 0.04
23 V 0.07
24 Cr 0.08
25 Mn 0.11
26 Fe 0.09
27 Co 0.05
28 Ni 0.04
29 Cu 0.04
30 Zn 0.04
31 Ga 0.05
32 Ge 0.05
33 As 0.05
34 Se 0.09
35 Br 0.08
36 Kr 0.00
37 Rb 0.04
38 Sr 0.03
39 Y 0.04
40 Zr 0.04
41 Nb 0.05
42 Mo 0.06
43 Tc 0.04
44 Ru 0.05
45 Rh 0.05
46 Pd 0.04
47 Ag 0.03
48 Cd 0.03
49 In 0.05
50 Sn 0.04
51 Sb 0.06
52 Te 0.11
53 I 0.07
54 Xe 0.04
55 Cs 0.03
56 Ba 0.03
57 La 0.03
58 Ce 0.03
59 Pr 0.03
60 Nd 0.03
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 0.03
68 Er 0.03
69 Tm 0.03
70 Yb 0.08
71 Lu 0.04
72 Hf 0.04
73 Ta 0.07
74 W 0.05
75 Re 0.05
76 Os 0.05
77 Ir 0.06
78 Pt 0.06
79 Au 0.06
80 Hg 0.03
81 Tl 0.03
82 Pb 0.05
83 Bi 0.05
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 0.04
91 Pa 0.04
92 U 0.06
93 Np 0.09
94 Pu 0.20
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. Anton Bochkarev  ICAMS, Ruhr University Bochum    
  2. Yury Lysogorskiy  ICAMS, Ruhr University Bochum    
  3. Ralf Drautz  ICAMS, Ruhr University Bochum    

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