Nequip-OAM-XL

Version: 0.1 Added: 2025-11-30 Published: 2025-11-30 32.1M 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 0.05
6 C 0.05
7 N 0.07
8 O 0.10
9 F 0.10
10 Ne 0.00
11 Na 0.02
12 Mg 0.03
13 Al 0.04
14 Si 0.05
15 P 0.05
16 S 0.06
17 Cl 0.08
18 Ar 0.00
19 K 0.03
20 Ca 0.03
21 Sc 0.03
22 Ti 0.03
23 V 0.05
24 Cr 0.08
25 Mn 0.10
26 Fe 0.08
27 Co 0.04
28 Ni 0.04
29 Cu 0.03
30 Zn 0.03
31 Ga 0.04
32 Ge 0.04
33 As 0.04
34 Se 0.08
35 Br 0.07
36 Kr 0.00
37 Rb 0.03
38 Sr 0.03
39 Y 0.04
40 Zr 0.03
41 Nb 0.04
42 Mo 0.04
43 Tc 0.04
44 Ru 0.05
45 Rh 0.04
46 Pd 0.04
47 Ag 0.03
48 Cd 0.03
49 In 0.05
50 Sn 0.04
51 Sb 0.05
52 Te 0.10
53 I 0.06
54 Xe 0.01
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 0.05
71 Lu 0.03
72 Hf 0.03
73 Ta 0.06
74 W 0.04
75 Re 0.04
76 Os 0.05
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 0.04
91 Pa 0.04
92 U 0.05
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. Seán R. Kavanagh  Department of Chemistry, University of Cambridge    
  2. Chuin Wei Tan  MIR Group, Harvard University  
  3. Albert Musaelian  MIR Group, Harvard University & Mirian Technologies
  4. William C. Witt  MIR Group, Harvard University  
  5. Gabriel de Miranda Nascimento  MIR Group, Harvard University & MIT
  6. Ulrik Unneberg  MIR Group, Harvard University & MIT
  7. Marc L. Descoteaux  MIR Group, Harvard University  
  8. Boris Kozinsky  MIR Group, Harvard University  

Trained By

  1. Seán R. Kavanagh (Department of Chemistry, University of Cambridge)

Model Info

  • Model Version 0.1
  • Model Type UIP
  • 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

Description

Extra-large NequIP foundation potential; see https://www.nequip.net/models/mir-group/NequIP-OAM-XL:0.1 for details and https://arxiv.org/abs/2504.16068 for model/training infrastructure.

Steps

Training performed by: (1) pre-training on OMat24; (2) fine-tuning on MPtrj+sAlex, with a reduced learning rate (1e-4), energy-loss-upweighting (1:1:0.01 instead of 1:5:0.01) and StochasticWeightAveraging (SWA).

Hyperparameters

  • max_force: 0.005
  • max_steps: 500
  • ase_optimizer: "GOQN"
  • cell_filter: "FrechetCellFilter"
  • optimizer: "AdamW"
  • weight_decay: 1e-8
  • graph_construction_radius: 6
  • sph_harmonics_l_max: 4
  • n_layers: 6
  • n_features: "320 (l=0 scalars), 96 (l=1 vectors), 64 (l=2 tensors), 32 (l=3,4 tensors)"
  • parity: false
  • zbl_potential: true
  • type_embed_num_features: 32
  • polynomial_cutoff: 5
  • n_radial_bessel_basis: 8
  • loss: "Huber - delta=0.01 for energy, delta=0.1 for stress, stratified delta (0.01, 0.007, 0.004, 0.001) for force"
  • loss_weights: {"energy":1,"force":5,"stress":0.1}
  • batch_size: 640
  • initial_learning_rate: 0.005
  • gradient_clip_val: 0.25
  • learning_rate_schedule: "ReduceLROnPlateau - factor=0.1, patience=100, min_lr=1e-6"
  • epochs: 30
  • max_neighbors: null

Dependencies