Nequix MP

Version: 0.1.0 Added: 2025-08-17 Published: 2025-08-17 708k parameters
Repo Paper Docs DOI Files PR Checkpoint
Predictions
DiscoveryGeometry OptimizationDiatomicsMolecular DynamicsκSRME
Leaderboard ranks CPS #29 /41Discovery F1 #35 /52Geo Opt RMSD #32 /42Phonons κSRME #23 /41MD CMDS #26 /34Diatomics CDS #21 /33

Discovery: energy and convex hull diagnostics

Missing preds: 0

Per-element convex hull distance errors

1 H 0.29
2 He Helium
3 Li 0.05
4 Be 0.12
5 B 0.13
6 C 0.11
7 N 0.15
8 O 0.16
9 F 0.17
10 Ne Neon
11 Na 0.06
12 Mg 0.07
13 Al 0.11
14 Si 0.12
15 P 0.13
16 S 0.14
17 Cl 0.16
18 Ar Argon
19 K 0.07
20 Ca 0.07
21 Sc 0.08
22 Ti 0.09
23 V 0.11
24 Cr 0.13
25 Mn 0.16
26 Fe 0.15
27 Co 0.09
28 Ni 0.09
29 Cu 0.07
30 Zn 0.08
31 Ga 0.10
32 Ge 0.11
33 As 0.10
34 Se 0.15
35 Br 0.15
36 Kr Krypton
37 Rb 0.07
38 Sr 0.07
39 Y 0.08
40 Zr 0.10
41 Nb 0.12
42 Mo 0.11
43 Tc 0.10
44 Ru 0.13
45 Rh 0.11
46 Pd 0.09
47 Ag 0.06
48 Cd 0.06
49 In 0.11
50 Sn 0.10
51 Sb 0.10
52 Te 0.17
53 I 0.13
54 Xe 0.13
55 Cs 0.07
56 Ba 0.07
57 La 0.07
58 Ce 0.07
59 Pr 0.07
60 Nd 0.07
61 Pm 0.06
62 Sm 0.07
63 Eu 0.08
64 Gd 0.07
65 Tb 0.07
66 Dy 0.07
67 Ho 0.07
68 Er 0.07
69 Tm 0.07
70 Yb 0.07
71 Lu 0.07
72 Hf 0.10
73 Ta 0.15
74 W 0.11
75 Re 0.11
76 Os 0.12
77 Ir 0.13
78 Pt 0.11
79 Au 0.11
80 Hg 0.06
81 Tl 0.08
82 Pb 0.10
83 Bi 0.09
84 Po Polonium
85 At Astatine
86 Rn Radon
87 Fr Francium
88 Ra Radium
89 Ac 0.07
90 Th 0.10
91 Pa 0.12
92 U 0.10
93 Np 0.15
94 Pu 0.36
95 Am Americium
96 Cm Curium
97 Bk Berkelium
98 Cf Californium
99 Es Einsteinium
100 Fm Fermium
101 Md Mendelevium
102 No Nobelium
103 Lr Lawrencium
104 Rf Rutherfordium
105 Db Dubnium
106 Sg Seaborgium
107 Bh Bohrium
108 Hs Hassium
109 Mt Meitnerium
110 Ds Darmstadtium
111 Rg Roentgenium
112 Cn Copernicum
113 Nh Nihonium
114 Fl Flerovium
115 Mc Moscovium
116 Lv Livermorium
117 Ts Tennessine
118 Og Oganesson
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

ML vs DFT Lattice Thermal Conductivity

Model Authors

  1. Teddy Koker  Massachusetts Institute of Technology  
  2. Tess Smidt  Massachusetts Institute of Technology  

Trained By

  1. Teddy Koker  Massachusetts Institute of Technology  

Model Info

  • Version 0.1.0
  • Role Interatomic potential
  • Architecture gnn
  • Targets EFSG
  • Openness OSOD
  • Discovery Train Task S2EFS
  • Discovery Test Task IS2RE-SR

Training Set

MPtrj: 1.58M structures from 146k materials

description

Nequix is a simplified version of NequIP with added RMSnorm, implemented in JAX, and trained with Muon optimizer.

Hyperparams

  • evaluation: {"max_force":0.02,"max_steps":500,"ase_optimizer":"FIRE","cell_filter":"FrechetCellFilter","kappa":{"protocol":"phonondb-v1","displacement_distance":0.03,"max_steps":500,"force_max":0.02,"save_forces":true}}
  • architecture: {"graph_construction_radius":6}
  • training: {"batch_size":256,"epochs":100,"optimizer":"Muon"}
  • upstream_config: {"hidden_irreps":"128x0e+64x1o+32x2e+32x3o","lmax":3,"radial_basis_size":8,"radial_mlp_size":64,"radial_mlp_layers":2,"radial_polynomial_p":6,"layer_norm":true,"weight_decay":0.001,"warmup_epochs":0.1,"warmup_factor":0.2,"grad_clip_norm":100,"loss":{"energy":"mae","force":"l2","stress":"mae"},"loss_weights":{"energy":20,"force":20,"stress":5},"ema_decay":0.999}

Dependencies