TACE-v1-OAM-M

Version: 0.1.0 Added: 2026-01-06 Published: 2026-01-06 18.8M parameters Missing preds: 0
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Predictions
κSRMEGeometry OptimizationDiscovery

Convex hull distance prediction errors projected onto elements

1 H 0.13
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 0.11
9 F 0.11
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 0.09
18 Ar 0.00
19 K 0.03
20 Ca 0.04
21 Sc 0.03
22 Ti 0.04
23 V 0.06
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 0.07
36 Kr 0.00
37 Rb 0.03
38 Sr 0.03
39 Y 0.04
40 Zr 0.04
41 Nb 0.05
42 Mo 0.05
43 Tc 0.04
44 Ru 0.05
45 Rh 0.05
46 Pd 0.05
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 0.06
54 Xe 0.03
55 Cs 0.03
56 Ba 0.03
57 La 0.03
58 Ce 0.03
59 Pr 0.04
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 0.04
67 Ho 0.03
68 Er 0.03
69 Tm 0.03
70 Yb 0.05
71 Lu 0.03
72 Hf 0.04
73 Ta 0.07
74 W 0.05
75 Re 0.05
76 Os 0.06
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 0.04
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 0.05
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. Zemin Xu  ShanghaiTech University, Nanjing University    
  2. Wenbo Xie  ShanghaiTech University      
  3. P. Hu  ShanghaiTech University      

Trained By

  1. Zemin Xu (ShanghaiTech University, Nanjing University)

Model Info

  • Model Version 0.1.0
  • Model Type UIP
  • Targets EFSG
  • Openness OSOD
  • Train Task S2EFS
  • Test Task IS2RE-SR
  • Trained for Benchmark No

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

Description

Based on irreducible Cartesian tensors, described in https://arxiv.org/abs/2509.14961 and https://arxiv.org/abs/2512.16882.

Steps

Training performed by: (1) pre-training on OMat24 (lr-4e-3, loss-1:8:8); (2) fine-tuning on MPtrj+sAlex (lr-1e-4, loss-1:1:2).

Hyperparameters

  • max_force: 0.05
  • max_steps: 500
  • ase_optimizer: "GOQN"
  • cell_filter: "FrechetCellFilter"
  • optimizer: "AdamW"
  • graph_construction_radius: 6
  • max_neighbors: null
  • epochs: 4
  • loss_weights: {"energy":1,"force":8,"stress":8}
  • huber_delta: 0.01
  • initial_learning_rate: 0.004
  • batch: 512
  • num_channel: 48
  • Lmax: 2
  • lmax: 3
  • l1l2: "<="
  • num_layers: 5
  • correlation: 2

Dependencies