eSEN-30M-OAM

Version: fairchem_core-1.10.0 Added: 2025-03-17 Published: 2025-03-17 30.2M parameters pip install fairchem-core
Repo Paper Docs DOI Files PyPI PR Checkpoint
Predictions
DiscoveryGeometry OptimizationDiatomicsMolecular DynamicsκSRME
Leaderboard ranks CPS #7 /41Discovery F1 #4 /52Geo Opt RMSD #9 /42Phonons κSRME #11 /41MD CMDS #22 /34Diatomics CDS #17 /33

Discovery: energy and convex hull diagnostics

Missing preds: 0

Per-element convex hull distance errors

1 H 0.11
2 He Helium
3 Li 0.02
4 Be 0.02
5 B 0.04
6 C 0.04
7 N 0.06
8 O 0.10
9 F 0.10
10 Ne Neon
11 Na 0.02
12 Mg 0.03
13 Al 0.03
14 Si 0.05
15 P 0.04
16 S 0.06
17 Cl 0.07
18 Ar Argon
19 K 0.03
20 Ca 0.03
21 Sc 0.02
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 0.03
29 Cu 0.03
30 Zn 0.03
31 Ga 0.04
32 Ge 0.04
33 As 0.04
34 Se 0.07
35 Br 0.07
36 Kr Krypton
37 Rb 0.03
38 Sr 0.03
39 Y 0.03
40 Zr 0.03
41 Nb 0.04
42 Mo 0.04
43 Tc 0.03
44 Ru 0.04
45 Rh 0.04
46 Pd 0.04
47 Ag 0.03
48 Cd 0.02
49 In 0.04
50 Sn 0.03
51 Sb 0.04
52 Te 0.10
53 I 0.05
54 Xe 0.03
55 Cs 0.03
56 Ba 0.03
57 La 0.03
58 Ce 0.03
59 Pr 0.03
60 Nd 0.02
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 0.02
68 Er 0.02
69 Tm 0.02
70 Yb 0.03
71 Lu 0.03
72 Hf 0.03
73 Ta 0.06
74 W 0.04
75 Re 0.03
76 Os 0.04
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 Polonium
85 At Astatine
86 Rn Radon
87 Fr Francium
88 Ra Radium
89 Ac 0.03
90 Th 0.03
91 Pa 0.04
92 U 0.05
93 Np 0.08
94 Pu 0.19
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. Xiang Fu  FAIR at Meta  
  2. Brandon M. Wood  FAIR at Meta  
  3. Luis Barroso-Luque  FAIR at Meta  
  4. Daniel S. Levine  FAIR at Meta  
  5. Meng Gao  FAIR at Meta  
  6. Misko Dzamba  FAIR at Meta  
  7. C. Lawrence Zitnick  FAIR at Meta  

Model Info

  • Version fairchem_core-1.10.0
  • 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

OMat24: 101M structures from 3.23M materials

Subsampled Alexandria: 10.4M structures from 3.23M materials

description

equivariant Smooth Energy Network (eSEN), described in https://arxiv.org/abs/2502.12147.

training

Training was done by: (1) 2-epoch direct pre-training on OMat24; (2) 2-epoch conservative fine-tuning on OMat24; (3) 1-epoch conservative fine-tuning on MPtrj+sAlex.

Hyperparams

  • evaluation: {"max_force":0.02,"max_steps":500,"ase_optimizer":"FIRE","cell_filter":"FrechetCellFilter","kappa":{"protocol":"phonondb-v1","displacement_distance":0.03}}
  • architecture: {"graph_construction_radius":6}

Dependencies