Index

Single property regression model

See: https://figshare.com/projects/ALIGNN_models/126478

Colab notebook example

• Number of contributions: 927

Category	Sub-category	Benchmark	Method	Metric	Score	Team	Dataset	Size
AI	SinglePropertyPrediction	qe_tb_final_energy	kgcnn_coGN	MAE	1.3185	kgcnn	qe_tb	829574
AI	SinglePropertyPrediction	dft_3d_dfpt_piezo_max_dielectric	alignn2_knn	MAE	24.3052	AtomGPTLab	dft_3d	4704
AI	SinglePropertyPrediction	dft_3d_epsz	kgcnn_coNGN	MAE	17.8104	kgcnn	dft_3d	44490
AI	SinglePropertyPrediction	dft_3d_formation_energy_peratom	kgcnn_coGN	MAE	0.0271	kgcnn	dft_3d	55713
AI	SinglePropertyPrediction	dft_3d_max_efg	alignn_model	MAE	19.1211	ALIGNN	dft_3d	11865
AI	SinglePropertyPrediction	dft_3d_mepsx	kgcnn_coNGN	MAE	23.3801	kgcnn	dft_3d	16809
AI	SinglePropertyPrediction	dft_3d_shear_modulus_gv	kgcnn_coNGN	MAE	8.4881	kgcnn	dft_3d	19680
AI	SinglePropertyPrediction	dft_3d_exfoliation_energy	alignn_2026_nalignn_radius	MAE	36.5818	AtomGPTLab	dft_3d	812
AI	SinglePropertyPrediction	qe_tb_indir_gap	matminer_rf	MAE	0.0278	UofT	qe_tb	829574
AI	SinglePropertyPrediction	dft_3d_n_Seebeck	kgcnn_coGN	MAE	39.2692	kgcnn	dft_3d	23210
AI	SinglePropertyPrediction	dft_3d_ph_heat_capacity	matminer_rf	MAE	5.2757	UofT	dft_3d	12054
AI	SinglePropertyPrediction	dft_3d_kpoint_length_unit	matminer_xgboost	MAE	9.047	UofT	dft_3d	55392
AI	SinglePropertyPrediction	dft_3d_epsx	kgcnn_coNGN	MAE	18.5738	kgcnn	dft_3d	44490
AI	SinglePropertyPrediction	dft_3d_avg_elec_mass	alignn2_knn	MAE	0.081	AtomGPTLab	dft_3d	17642
AI	SinglePropertyPrediction	dft_3d_optb88vdw_total_energy	kgcnn_coGN	MAE	0.0262	kgcnn	dft_3d	55713
AI	SinglePropertyPrediction	dft_3d_dfpt_piezo_max_dij	alignn2_knn	MAE	12.4983	AtomGPTLab	dft_3d	3345
AI	SinglePropertyPrediction	dft_3d_slme	alignn_2026_nalignn_radius	MAE	4.3774	AtomGPTLab	dft_3d	9062
AI	SinglePropertyPrediction	dft_3d_encut	alignn2_knn	MAE	128.0826	AtomGPTLab	dft_3d	55386
AI	SinglePropertyPrediction	dft_3d_spillage	alignn2_knn_wide	MAE	0.3408	AtomGPTLab	dft_3d	11375
AI	SinglePropertyPrediction	qe_tb_energy_per_atom	kgcnn_coGN	MAE	0.0636	kgcnn	qe_tb	829574
AI	SinglePropertyPrediction	dft_3d_magmom_oszicar	kgcnn_coNGN	MAE	0.2437	kgcnn	dft_3d	52210
AI	SinglePropertyPrediction	dft_3d_optb88vdw_bandgap	kgcnn_coGN	MAE	0.1219	kgcnn	dft_3d	55713
AI	SinglePropertyPrediction	qe_tb_f_enp	kgcnn_coGN	MAE	0.0956	kgcnn	qe_tb	829574
AI	SinglePropertyPrediction	dft_3d_mbj_bandgap	alignn2_knn_wide	MAE	0.2576	AtomGPTLab	dft_3d	18167
AI	SinglePropertyPrediction	dft_3d_epsy	kgcnn_coNGN	MAE	18.5923	kgcnn	dft_3d	44490
AI	SinglePropertyPrediction	dft_3d_ehull	kgcnn_coGN	MAE	0.0466	kgcnn	dft_3d	55364
AI	SinglePropertyPrediction	dft_3d_mepsy	kgcnn_coNGN	MAE	23.3299	kgcnn	dft_3d	16809
AI	SinglePropertyPrediction	dft_3d_n_powerfact	alignn_model	MAE	442.2993	ALIGNN	dft_3d	23210
AI	SinglePropertyPrediction	dft_3d_avg_hole_mass	alignn_model	MAE	0.1239	ALIGNN	dft_3d	17642
AI	SinglePropertyPrediction	dft_3d_mepsz	kgcnn_coNGN	MAE	22.842	kgcnn	dft_3d	16809
AI	SinglePropertyPrediction	dft_3d_bulk_modulus_kv	kgcnn_coNGN	MAE	8.7022	kgcnn	dft_3d	19680
AI	SinglePropertyPrediction	tinnet_OH_ead	Out-AI-SinglePropertyPrediction-ead-tinnet_OH-test-mae.csv.zip	MAE	0.0843	ALIGNN	tinnet_OH	746
AI	SinglePropertyPrediction	AGRA_CHO_ead	Out-AI-SinglePropertyPrediction-ead-AGRA_CHO-test-mae.csv.zip	MAE	0.0953	ALIGNN	AGRA_CHO	214
AI	SinglePropertyPrediction	tinnet_O_ead	Out-AI-SinglePropertyPrediction-ead-tinnet_O-test-mae.csv.zip	MAE	0.2657	ALIGNN	tinnet_O	745
AI	SinglePropertyPrediction	AGRA_CO_ead	Out-AI-SinglePropertyPrediction-ead-AGRA_CO-test-mae.csv.zip	MAE	0.1082	ALIGNN	AGRA_CO	193
AI	SinglePropertyPrediction	AGRA_O_ead	Out-AI-SinglePropertyPrediction-ead-AGRA_O-test-mae.csv.zip	MAE	0.0319	ALIGNN	AGRA_O	1000
AI	SinglePropertyPrediction	AGRA_OH_ead	Out-AI-SinglePropertyPrediction-ead-AGRA_OH-test-mae.csv.zip	MAE	0.0241	ALIGNN	AGRA_OH	875
AI	SinglePropertyPrediction	tinnet_N_ead	alignn_model	MAE	0.0871	ALIGNN	tinnet_N	327
AI	SinglePropertyPrediction	AGRA_COOH_ead	Out-AI-SinglePropertyPrediction-ead-AGRA_COOH-test-mae.csv.zip	MAE	0.0383	ALIGNN	AGRA_COOH	280
AI	SinglePropertyPrediction	dft_3d_chipsff_form_en	alignn_ff_jarvis_ff_fd	MAE	0.0273	AtomGPTLab	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_kv	alignn_ff_jarvis_ff_fd	MAE	50.6054	AtomGPTLab	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_surf_en	eqV2_31M_omat_mp_salex	MAE	0.1564	JARVIS	dft_3d_chipsff	85
AI	SinglePropertyPrediction	dft_3d_chipsff_c11	mattersim	MAE	31.8093	JARVIS	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_b	alignn_ff	MAE	0.0112	JARVIS	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_c44	alignn2_radius	MAE	32.337	AtomGPTLab	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_vol	alignn_ff	MAE	0.4171	JARVIS	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_a	alignn_ff	MAE	0.0111	JARVIS	dft_3d_chipsff	104
AI	SinglePropertyPrediction	dft_3d_chipsff_vac_en	eqV2_31M_omat_mp_salex	MAE	0.357	JARVIS	dft_3d_chipsff	48
AI	SinglePropertyPrediction	dft_3d_chipsff_c	alignn_ff	MAE	0.0137	JARVIS	dft_3d_chipsff	104
AI	SinglePropertyPrediction	ocp_all_relaxed_energy	alignn_model	MAE	0.5989	ALIGNN	ocp_all	510214
AI	SinglePropertyPrediction	ssub_formula_energy	ElemNet2_TL	MAE	0.0924	NorthWestern_University	ssub	1726
AI	SinglePropertyPrediction	supercon_chem_Tc	zim_boost	MAE	4.2619	yshrain	supercon_chem	16414
AI	SinglePropertyPrediction	mag2d_chem_magnetic_moment	ElemNet2_TL	MAE	0.2997	NorthWestern_University	mag2d_chem	226
AI	SinglePropertyPrediction	dft_3d_Tc_supercon_hydride_plus_bulk	alignn_hydride_supercon_plusbulk	MAE	7.9619	ALIGNN	dft_3d	1993
AI	SinglePropertyPrediction	megnet_gappbe	alignn_model	MAE	0.218	ALIGNN	megnet	69239
AI	SinglePropertyPrediction	dft_3d_Tc_supercon	alignn_2026_knn	MAE	1.4904	AtomGPTLab	dft_3d	616
AI	SinglePropertyPrediction	megnet_e_form	alignn_2026_radius	MAE	0.0211	AtomGPTLab	megnet	69239
AI	SinglePropertyPrediction	dft_3d_Tc_supercon_hydride	alignn2_knn	MAE	9.4249	AtomGPTLab	dft_3d	953
AI	SinglePropertyPrediction	halide_peroskites_PBE_decomp_energy	alignn2_knn	MAE	0.0273	AtomGPTLab	halide_peroskites	229
AI	SinglePropertyPrediction	halide_peroskites_HSE_decomp_energy	alignn2_knn	MAE	0.0233	AtomGPTLab	halide_peroskites	229
AI	SinglePropertyPrediction	halide_peroskites_Ref_ind	alignn2_knn	MAE	0.0127	AtomGPTLab	halide_peroskites	229
AI	SinglePropertyPrediction	hmof_co2	alignn2_knn	MAE	0.4687	AtomGPTLab	hmof	137652
AI	SinglePropertyPrediction	c2db_gap	alignn2_knn	MAE	0.0802	AtomGPTLab	c2db	3520
AI	SinglePropertyPrediction	pdbbind_binding_affinity	baseline_mean	MAE	1.5136	AtomGPTLab	pdbbind	11889
AI	SinglePropertyPrediction	omdb_bandgap	alignn2_knn	MAE	0.2411	AtomGPTLab	omdb	12500
AI	SinglePropertyPrediction	polymer_genome_gga_gap	alignn2_knn	MAE	0.4806	AtomGPTLab	polymer_genome	1073
AI	SinglePropertyPrediction	snumat_Band_gap_HSE	alignn2_knn	MAE	0.3483	AtomGPTLab	snumat	10386
AI	SinglePropertyPrediction	twod_matpd_bandgap	alignn2_knn	MAE	0.366	AtomGPTLab	twod_matpd	6351
AI	SinglePropertyPrediction	halide_peroskites_PBE_gap	alignn2_knn	MAE	0.0867	AtomGPTLab	halide_peroskites	229
AI	SinglePropertyPrediction	halide_peroskites_HSE_gap	alignn2_knn	MAE	0.1383	AtomGPTLab	halide_peroskites	229
AI	SinglePropertyPrediction	mxene275_formation_energy	alignn2_knn	MAE	0.0343	AtomGPTLab	mxene275	274
AI	SinglePropertyPrediction	oqmd_ltc	alignn_2026_ltc_dgl	MAE	0.3705	AtomGPTLab	oqmd	4034
AI	SinglePropertyPrediction	ocp10k_relaxed_energy	alignn_model	MAE	0.7623	ALIGNN	ocp10k	59886
AI	SinglePropertyPrediction	hmof_pld	matminer_xgboost	MAE	0.5728	UofT	hmof	137651
AI	SinglePropertyPrediction	hmof_void_fraction	alignn_model	MAE	0.0174	ALIGNN	hmof	137651
AI	SinglePropertyPrediction	hmof_max_co2_adsp	matminer_xgboost	MAE	0.4622	UofT	hmof	137651
AI	SinglePropertyPrediction	hmof_surface_area_m2g	alignn_model	MAE	91.1502	ALIGNN	hmof	137651
AI	SinglePropertyPrediction	hmof_surface_area_m2cm3	matminer_xgboost	MAE	83.3575	UofT	hmof	137651
AI	SinglePropertyPrediction	hmof_lcd	matminer_xgboost	MAE	0.4585	UofT	hmof	137651
AI	SinglePropertyPrediction	hmof_min_co2_adsp	alignn_model	MAE	0.0383	ALIGNN	hmof	137651
AI	SinglePropertyPrediction	qmof_bandgap	alignn_model	MAE	0.2019	ALIGNN	qmof	20424
AI	SinglePropertyPrediction	vacancydb_2D_ef	alignnff_pretrained_wt0.1	MAE	1.0018	JARVIS	vacancydb_2D	72
AI	SinglePropertyPrediction	vacancydb_elements_ef	alignnff_pretrained_wt0.1	MAE	1.1992	JARVIS	vacancydb_elements	74
AI	SinglePropertyPrediction	vacancydb_oxides_ef	alignnff_pretrained_wt0.1	MAE	0.6091	JARVIS	vacancydb_oxides	65
AI	SinglePropertyPrediction	vacancydb_ef	alignnff_pretrained_wt0.1	MAE	0.8739	JARVIS	vacancydb	530
AI	SinglePropertyPrediction	qm9_std_jctc_H	alignn_model	MAE	0.014	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	ocp100k_relaxed_energy	alignn_model	MAE	0.6289	ALIGNN	ocp100k	149886
AI	SinglePropertyPrediction	qm9_std_jctc_U	alignn_model	MAE	0.0138	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_mu	alignn_model	MAE	0.0248	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_R2	alignn_model	MAE	0.6523	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_G	alignn_model	MAE	0.0133	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_Cv	alignn_model	MAE	0.0239	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_LUMO	alignn_model	MAE	0.0175	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_U0	alignn_model	MAE	0.0146	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_alpha	alignn_model	MAE	0.0557	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_gap	alignn_model	MAE	0.0345	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_HOMO	alignn_model	MAE	0.0187	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	qm9_std_jctc_ZPVE	alignn_model	MAE	0.0019	ALIGNN	qm9_std_jctc	130829
AI	SinglePropertyPrediction	vacancydb_oxides_train_test_ef	crystal_feature_model	MAE	0.7	Crystal_Features	vacancydb_oxides_train_test	30