MatterSim v1 5M
Discovery: energy and convex hull diagnostics
Missing preds: 0
Loading formation energy parity data...
Per-element convex hull distance errors
1 H 0.15
2 He Helium
3 Li 0.03
4 Be 0.04
5 B 0.06
6 C 0.05
7 N 0.07
8 O 0.11
9 F 0.11
10 Ne Neon
11 Na 0.03
12 Mg 0.05
13 Al 0.05
14 Si 0.06
15 P 0.06
16 S 0.08
17 Cl 0.10
18 Ar Argon
19 K 0.04
20 Ca 0.04
21 Sc 0.04
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 0.05
29 Cu 0.05
30 Zn 0.04
31 Ga 0.05
32 Ge 0.07
33 As 0.06
34 Se 0.10
35 Br 0.09
36 Kr Krypton
37 Rb 0.04
38 Sr 0.04
39 Y 0.04
40 Zr 0.04
41 Nb 0.05
42 Mo 0.05
43 Tc 0.03
44 Ru 0.05
45 Rh 0.05
46 Pd 0.05
47 Ag 0.04
48 Cd 0.04
49 In 0.06
50 Sn 0.05
51 Sb 0.06
52 Te 0.13
53 I 0.08
54 Xe 0.02
55 Cs 0.04
56 Ba 0.04
57 La 0.04
58 Ce 0.04
59 Pr 0.04
60 Nd 0.03
61 Pm 0.03
62 Sm 0.04
63 Eu 0.07
64 Gd 0.06
65 Tb 0.03
66 Dy 0.03
67 Ho 0.03
68 Er 0.03
69 Tm 0.03
70 Yb 0.04
71 Lu 0.03
72 Hf 0.05
73 Ta 0.07
74 W 0.05
75 Re 0.04
76 Os 0.05
77 Ir 0.06
78 Pt 0.06
79 Au 0.07
80 Hg 0.03
81 Tl 0.04
82 Pb 0.06
83 Bi 0.05
84 Po Polonium
85 At Astatine
86 Rn Radon
87 Fr Francium
88 Ra Radium
89 Ac 0.03
90 Th 0.05
91 Pa 0.06
92 U 0.06
93 Np 0.09
94 Pu 0.20
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
Loading κ parity data...
Model Info
- Version v1.0.0
- Role Interatomic potential
- Architecture gnn
- Targets EFSG
- Openness OSCD
- Discovery Train Task S2EFS
- Discovery Test Task IS2RE-SR
Training Set
MatterSim: 17M structures
description
This is an open source version of MatterSim V1 based on M3GNet architecture.
training
MatterSim was trained on a large, closed dataset covering diverse combinations of 89 elements across many temperatures and pressures.
tested_applications
- Energy, force, stress prediction
- Molecular dynamics simulations
- Phonons
- Mechanical properties
- Free energy and phase diagrams
- Materials discovery
training_data_sources
- Materials Project
- Alexandria dataset
- newly generated structures and MD trajectories
Hyperparams
- evaluation:
{"ase_optimizer":"FIRE","cell_filter":"ExpCellFilter","max_steps":500,"max_force":0.02,"kappa":{"protocol":"phonondb-v1"}} - architecture:
{"graph_construction_radius":5} - training:
{"learning_rate":0.0005,"batch_size":128,"optimizer":"AdamW"} - upstream_config:
{"seed":42,"units":256}
Dependencies
- mattersim
- Graphormer ==v1
- numpy ==1.26.2
- pymatgen ==2024.5.1