Performance

ALIGNN has been benchmarked across many public materials datasets. For the most up-to-date numbers see JARVIS-Leaderboard.

JARVIS-DFT 2021 — classification

Classifier	Threshold	ALIGNN AUC
Metal / non-metal (OPT)	0.01 eV	0.92
Metal / non-metal (MBJ)	0.01 eV	0.92
Magnetic / non-magnetic	0.05 µB	0.91
High / low SLME	10 %	0.83
High / low spillage	0.1	0.80
Stable / unstable (ehull)	0.1 eV	0.94
High / low n-Seebeck	-100 µV K⁻¹	0.88
High / low p-Seebeck	100 µV K⁻¹	0.92
High / low n-PF	1000 µW (mK²)⁻¹	0.74
High / low p-PF	1000 µW (mK²)⁻¹	0.74

JARVIS-DFT 2021 — regression (MAE)

Property	Units	MAD	CFID	CGCNN	ALIGNN	MAD:MAE
Formation energy	eV/atom	0.86	0.14	0.063	0.033	26.06
Bandgap (OPT)	eV	0.99	0.30	0.20	0.14	7.07
Total energy	eV/atom	1.78	0.24	0.078	0.037	48.11
Ehull	eV	1.14	0.22	0.17	0.076	15.00
Bandgap (MBJ)	eV	1.79	0.53	0.41	0.31	5.77
Bulk modulus K_v	GPa	52.80	14.12	14.47	10.40	5.08
Shear modulus G_v	GPa	27.16	11.98	11.75	9.48	2.86
Magnetic moment	µB	1.27	0.45	0.37	0.26	4.88
SLME (%)	—	10.93	6.22	5.66	4.52	2.42
Spillage	—	0.52	0.39	0.40	0.35	1.49
ε (DFPT: elec + ionic)	—	45.81	43.71	38.78	28.15	1.63
Max. piezo dij	C N⁻¹	24.57	36.41	34.71	20.57	1.19
Exfoliation energy	meV/atom	62.63	63.31	50.0	51.42	1.22

(Full table in the repository README — trimmed here for readability.)

Materials Project 2018

Property	Unit	MAD	CGCNN	MEGNet	SchNet	ALIGNN
Formation energy	eV/atom	0.93	0.039	0.028	0.035	0.022
Bandgap	eV	1.35	0.388	0.33	—	0.218

QM9 — MAE

Target	Units	SchNet	MEGNet	DimeNet++	ALIGNN
HOMO	eV	0.041	0.043	0.0246	0.0214
LUMO	eV	0.034	0.044	0.0195	0.0195
Gap	eV	0.063	0.066	0.0326	0.0381
µ	Debye	0.033	0.050	0.0297	0.0146
ZPVE	eV	0.0017	0.00143	0.00121	0.0031

QM9 caveat

See issue #54 for known discrepancies related to the QM9 split.

hMOF — regression

Property	Unit	MAE	R²
Gravimetric surface area	m² g⁻¹	91.15	0.99
Volumetric surface area	m² cm⁻³	107.81	0.91
Void fraction	—	0.017	0.98
LCD	Å	0.75	0.83
PLD	Å	0.92	0.78
CO₂ adsorption (all)	mol kg⁻¹	0.18	0.95

qMOF

MAE on electronic bandgap: 0.20 eV.

Open Catalyst — IS2RE 10k

Model	CGCNN	DimeNet	SchNet	DimeNet++	ALIGNN
10k	0.988	1.0117	1.059	0.8837	0.61

Coming soon

OMDB, HOPV, QETB.

---

Claims of best performance should be verified on the latest JARVIS-Leaderboard. Numbers from models other than ALIGNN are reported as-published by the original authors and are not necessarily reproduced in-house.