MLFF Phonon Modeling Metrics

κ_SRME follows the method of Póta et al.. See the implementations for phonon and conductivity prediction and metric evaluation.

Leaderboard

κ failed is the fraction of predictions whose κ_SRME was censored to 2 because of imaginary modes, broken symmetry, or invalid conductivity data. A valid κ_SRME of 2 is not a failure; Im(ω) separately reports the imaginary-mode rate.

Training data

require = model's training set must include this dataset, exclude = hide models trained on it requireexclude MPtrj (36) OMat24 (18) sAlex (17) MP 2022 (7) MP Graphs (2) Alex (2) MPF (1) GNoME (1) MatterSim (1) OpenLAM (1) COSMOSDataset (1) MDR-MP PBE ω_q (1)

Openness

OSOD (44) OSCD (5) CSOD (1) CSCD (0)

Targets

Every model predicts energy (E). require/exclude filter by the other predicted outputs; forces are required by default (hides energy-only models) requireexclude forces (F) (41) stress (S) (40) magmoms (M) (3) Hessian (H) (1) forces/stress via any (50) direct (4) gradient (37)

Presets

Compliant

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Heatmap

Columns

#	Model	κSRME ↓	κSRE	κSRD	κ failed	Im(ω)	W1(ω)	Params	Targets	Date Added Date/time format for Date Added	Links	rcut	Training Set	Org
1	TECE-OAM-RRA-1.0	0.093	0.045	−0.005	0%	0%	0.049	222M	EFSG	2026-07-05		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
2	EquFlashV2	0.094	0.038	0.001	0%	0%	0.055	44.9M	EFSG	2026-06-11		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
3	EquiformerV3+DeNS-OAM	0.118	0.05	−0.002	0%	0%	0.065	30.3M	EFSG	2026-04-07		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
4	PET-OAM-XL	0.119	0.06	−0.031	0%	0%	0.091	730M	EFSG	2026-01-10		n/a	6.6M (113M) MPtrj+OMat24+sAlex
5	GRACE-3L-OAM-L	0.121	0.054	−0.014	0%	0%	0.072	42.1M	EFSG	2026-07-02		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
6	Nequip-OAM-XL	0.125	0.054	−0.021	0%	0%	0.089	32.1M	EFSG	2025-11-30		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
7	TACE-OAM-L	0.126	0.05	−0.005	0%	0%	0.063	82.9M	EFSG	2026-04-09		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
8	EquFlash	0.158	0.077	−0.024	0%	0%	0.095	28.7M	EFSG	2025-06-23		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
9	Nequip-OAM-L	0.166	0.081	−0.059	0%	0%	0.126	9.6M	EFSG	2025-09-08		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
10	GRACE-2L-OAM-L	0.169	0.064	−0.015	0%	0%	0.095	26.4M	EFSG	2025-09-09		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
11	eSEN-30M-OAM	0.17	0.086	−0.051	1%	0%	0.139	30.2M	EFSG	2025-03-17		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
12	SevenNet-Omni-i12*	0.192	0.096	−0.045	0%	0%	0.11	54.9M	EFSG	2026-01-12		6 Å	243M COSMOSDataset
13	ORB v3	0.21	0.126	−0.099	0%	0%	0.224	25.5M	EFSG	2025-04-05		6 Å	6.47M (133M) MPtrj+Alex+OMat24
14	DPA-4.0.1-Pro-MPtrj	0.211	0.106	−0.034	0%	0%	0.173	22.8M	EFSG	2026-06-11		6 Å	146k (1.58M) MPtrj
15	MatRIS-10M-OAM	0.218	0.118	−0.048	0%	0%	0.084	10.4M	EFSGM	2025-10-29		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
16	EquiformerV3+DeNS-MP	0.275	0.114	0.028	0%	0%	0.193	30.3M	EFSG	2026-04-07		6 Å	146k (1.58M) MPtrj
17	GRACE-2L-OAM	0.294	0.144	−0.093	0%	0%	0.222	12.6M	EFSG	2025-02-06		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
18	Nequix MP PFT	0.307	0.169	−0.096	1%	1%	0.198	708k	EFSHG	2026-01-08		6 Å	154k (1.59M) MPtrj+MDR-MP PBE ωq
19	Allegro-OAM-L	0.319	0.143	−0.061	1%	1%	0.186	9.7M	EFSG	2025-09-08		7 Å	6.6M (113M) MPtrj+OMat24+sAlex
20	eSEN-30M-MP	0.34	0.185	−0.113	1.9%	1%	0.147	30.1M	EFSG	2025-03-17		6 Å	146k (1.58M) MPtrj
21	Eqnorm MPtrj	0.408	0.272	−0.216	1%	1%	0.417	1.31M	EFSG	2025-05-26		6 Å	146k (1.58M) MPtrj
22	MACE-MPA-0	0.412	0.205	−0.11	0%	0%	0.395	9.06M	EFSG	2024-12-09		6 Å	3.37M (12M) MPtrj+sAlex
23	Nequix MP	0.446	0.29	−0.248	0%	0%	0.516	708k	EFSG	2025-08-17		6 Å	146k (1.58M) MPtrj
24	Nequip-MP-L	0.466	0.306	−0.188	7.8%	1.9%	0.22	9.6M	EFSG	2025-09-08		6 Å	146k (1.58M) MPtrj
25	DPA-3.1-3M-FT	0.469	0.309	−0.249	1%	1%	0.316	3.27M	EFSG	2025-06-05		6 Å	163M OpenLAM
26	MatRIS-10M-MP	0.489	0.388	−0.346	2.9%	2.9%	0.159	10.4M	EFSGM	2025-10-29		6 Å	146k (1.58M) MPtrj
27	Allegro-MP-L	0.504	0.231	−0.022	1.9%	1.9%	0.376	18.7M	EFSG	2025-09-08		6 Å	146k (1.58M) MPtrj
28	GRACE-1L-OAM	0.517	0.282	−0.197	0%	0%	0.553	3.45M	EFSG	2025-02-06		6 Å	6.6M (113M) MPtrj+OMat24+sAlex
29	GRACE-2L-MPtrj	0.525	0.319	−0.12	2.9%	2.9%	0.422	15.3M	EFSG	2024-11-21		6 Å	146k (1.58M) MPtrj
30	SevenNet-l3i5*	0.55	0.399	−0.372	2.9%	2.9%	0.519	1.17M	EFSG	2024-12-10		5 Å	146k (1.58M) MPtrj
31	MatterSim v1 5M	0.575	0.413	−0.38	2.9%	2.9%	0.25	4.55M	EFSG	2024-12-16		5 Å	17M MatterSim
32	HIENet	0.642	0.49	−0.44	2.9%	2.9%	0.371	7.51M	EFSG	2025-07-01		5 Å	146k (1.58M) MPtrj
33	AlphaNet-v1-OAM*	0.643	0.491	−0.384	3.9%	3.9%	0.239	4.65M	EFSG	2025-05-12		5 Å	6.6M (113M) MPtrj+OMat24+sAlex
34	MACE-MP-0	0.682	0.471	−0.284	2.9%	0%	0.871	4.69M	EFSG	2023-07-14		6 Å	146k (1.58M) MPtrj
35	M3GNet	1.409	1.34	−1.286	6.8%	6.8%	2.1	228k	EFSG	2022-09-20		5 Å	62.8k (188k) MPF
36	eqV2 S DeNS	1.676	1.387	0.142	1.9%	1.9%	1.287	31.2M	EFSD	2024-10-18		12 Å	146k (1.58M) MPtrj
37	CHGNet	1.717	1.696	−1.682	15.5%	15.5%	1.862	413k	EFSGM	2023-03-03		5 Å	146k (1.58M) MPtrj
38	ORB v2 MPtrj	1.726	1.454	0.022	2.9%	2.9%	1.649	25.2M	EFSD	2024-10-14		10 Å	146k (1.58M) MPtrj
39	ORB v2 MPA	1.734	1.488	0.43	0%	0%	1.151	25.2M	EFSD	2024-10-11		10 Å	3.25M (32.1M) MPtrj+Alex
40	eqV2 M	1.771	1.483	−0.159	5.8%	5.8%	2.325	86.6M	EFSD	2024-10-18		12 Å	3.37M (102M) MPtrj+OMat24

Model Comparison: κ_SRME vs κ_SRE

This defaults to κ_SRME versus κ_SRE: stronger models sit toward the lower left, while separation between the axes reveals cancellation across mode contributions. Use the selectors to compare other properties; clicking a point opens that model below.

Model Inspector

Per-material κ_SRME and phonon spectrum parity

Left: per-material κ_SRME against DFT conductivity, colored by crystal system. Hollow markers are censored failures; valid κ_SRME = 2 points stay filled. Right: quantile-quantile parity of the ML vs DFT phonon frequency spectra, colored by W₁(ω); points below the diagonal are too soft and points above are too stiff.