Allegro-MP-L

Version: 0.1 Added: 2025-09-08 Published: 2025-08-28 18.7M parameters Missing preds: 0
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Predictions
κSRMEGeometry OptimizationDiscovery

Convex hull distance prediction errors projected onto elements

1 H 0.29
2 He 0.00
3 Li 0.06
4 Be 0.09
5 B 0.12
6 C 0.12
7 N 0.17
8 O 0.24
9 F 0.31
10 Ne 0.00
11 Na 0.07
12 Mg 0.06
13 Al 0.10
14 Si 0.10
15 P 0.11
16 S 0.19
17 Cl 0.26
18 Ar 0.00
19 K 0.09
20 Ca 0.07
21 Sc 0.08
22 Ti 0.08
23 V 0.10
24 Cr 0.12
25 Mn 0.15
26 Fe 0.13
27 Co 0.08
28 Ni 0.08
29 Cu 0.07
30 Zn 0.07
31 Ga 0.09
32 Ge 0.09
33 As 0.10
34 Se 0.18
35 Br 0.23
36 Kr 0.00
37 Rb 0.09
38 Sr 0.07
39 Y 0.09
40 Zr 0.09
41 Nb 0.10
42 Mo 0.09
43 Tc 0.08
44 Ru 0.11
45 Rh 0.09
46 Pd 0.09
47 Ag 0.06
48 Cd 0.06
49 In 0.10
50 Sn 0.10
51 Sb 0.09
52 Te 0.18
53 I 0.18
54 Xe 0.00
55 Cs 0.10
56 Ba 0.08
57 La 0.07
58 Ce 0.07
59 Pr 0.07
60 Nd 0.07
61 Pm 0.05
62 Sm 0.07
63 Eu 0.08
64 Gd 0.08
65 Tb 0.08
66 Dy 0.08
67 Ho 0.08
68 Er 0.08
69 Tm 0.08
70 Yb 0.07
71 Lu 0.08
72 Hf 0.10
73 Ta 0.14
74 W 0.09
75 Re 0.09
76 Os 0.11
77 Ir 0.12
78 Pt 0.10
79 Au 0.10
80 Hg 0.06
81 Tl 0.07
82 Pb 0.10
83 Bi 0.08
84 Po 0.00
85 At 0.00
86 Rn 0.00
87 Fr 0.00
88 Ra 0.00
89 Ac 0.06
90 Th 0.10
91 Pa 0.11
92 U 0.10
93 Np 0.15
94 Pu 0.33
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  Center for the Environment, Harvard University & MIR Group, Harvard University    
  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 (Center for the Environment, Harvard University & MIR Group, Harvard University)

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

MPtrj: 1.58M structures from 146k materials

Description

Large 'compliant' Allegro foundation potential; see https://www.nequip.net/models/mir-group/Allegro-MP-L:0.1 for details and https://arxiv.org/abs/2504.16068 for model/training infrastructure.

Steps

Single training run on MPtrj with specified parameters.

Hyperparameters

  • max_force: 0.05
  • max_steps: 500
  • ase_optimizer: "GOQN"
  • cell_filter: "FrechetCellFilter"
  • optimizer: "AdamW"
  • weight_decay: 0.001
  • graph_construction_radius: 6
  • sph_harmonics_l_max: 3
  • n_layers: 5
  • n_features: 96
  • parity: false
  • zbl_potential: false
  • allegro_mlp_depth: 3
  • allegro_mlp_width: 1024
  • tensor_path_channel_coupling: true
  • polynomial_cutoff: 8
  • n_radial_bessel_basis: 12
  • 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":0.01}
  • batch_size: 520
  • initial_learning_rate: 0.01
  • gradient_clip_val: 0.015
  • learning_rate_schedule: "ReduceLROnPlateau - factor=0.5, patience=250, min_lr=1e-6"
  • epochs: 250
  • max_neighbors: null

Dependencies