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Formation Energy

On the QM9 dataset the numbers reported in the table are the mean absolute error in eV on the target variable U0 divided by U0's chemical accuracy, which is equal to 0.043.

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 31–40 of 54 papers

Title	Date	Tasks	Status	Hype	Score
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors	May 15, 2019	BIG-bench Machine LearningFormation Energy	CodeCode Available	0	5
Wigner kernels: body-ordered equivariant machine learning without a basis	Mar 7, 2023	Formation Energy	—Unverified	0	0
Advancing Magnetic Materials Discovery -- A structure-based machine learning approach for magnetic ordering and magnetic moment prediction	Jul 2, 2025	Feature EngineeringFormation Energy	—Unverified	0	0
Computational discovery of new 2D materials using deep learning generative models	Dec 16, 2020	Formation Energy	—Unverified	0	0
Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures	May 10, 2021	Formation EnergyGenerative Adversarial Network	—Unverified	0	0
CrysAtom: Distributed Representation of Atoms for Crystal Property Prediction	Sep 7, 2024	Formation EnergyGraph Neural Network	—Unverified	0	0
Deep Reinforcement Learning for Inverse Inorganic Materials Design	Oct 21, 2022	Deep Reinforcement LearningDiversity	—Unverified	0	0
Edge-based Tensor prediction via graph neural networks	Jan 15, 2022	Band GapFormation Energy	—Unverified	0	0
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations	Oct 3, 2023	Atomic ForcesBenchmarking	—Unverified	0	0
Enhancing material property prediction with ensemble deep graph convolutional networks	Jul 26, 2024	Band GapFormation Energy	—Unverified	0	0

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All datasets QM9 Materials Project JARVIS-DFT 3BPA Acetylacetone Aspirin Ethanol GeTe LiPS LiPS20 Naphthalene OQMD v1.2

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	HDAD+KRR	MAE	0.58	—	Unverified
2	MPNN	MAE	0.49	—	Unverified
3	SchNet	MAE	0.31	—	Unverified
4	ALIGNN	MAE	0.3	—	Unverified
5	MEGNet-simple	MAE	0.28	—	Unverified
6	HIP-NN	MAE	0.26	—	Unverified
7	SchNet-edge-update	MAE	0.24	—	Unverified
8	MEGNet-Full	MAE	0.21	—	Unverified
9	PhysNet	MAE	0.19	—	Unverified
10	DimeNet	MAE	0.19	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MT-CGCNN	MAE	41	—	Unverified
2	CGCNN	MAE	39	—	Unverified
3	SchNet	MAE	35	—	Unverified
4	SchNet	MAE	31.8	—	Unverified
5	MEGNet	MAE	28	—	Unverified
6	SchNet-edge-update	MAE	22.7	—	Unverified
7	Matformer	MAE	21.2	—	Unverified
8	PotNet	MAE	18.8	—	Unverified
9	CartNet	MAE	17.47	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	CGCNN	MAE	0.06	—	Unverified
2	SchNet	MAE	0.05	—	Unverified
3	ALIGNN	MAE	0.03	—	Unverified
4	Matformer	MAE	0.03	—	Unverified
5	PotNet	MAE	0.03	—	Unverified
6	CartNet	MAE	0.03	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	5	—	Unverified
2	Allegro	MAE	4.13	—	Unverified
3	MACE	MAE	4	—	Unverified
4	NequIP	MAE	3.15	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	2	—	Unverified
2	MACE	MAE	2	—	Unverified
3	NequIP	MAE	1.38	—	Unverified
4	Allegro	MAE	0.92	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Allegro	MAE	14.36	—	Unverified
2	MACE	MAE	13.79	—	Unverified
3	BOTNet	MAE	12.63	—	Unverified
4	NequIP	MAE	9.27	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MACE	MAE	209.96	—	Unverified
2	BOTNet	MAE	203.83	—	Unverified
3	Allegro	MAE	6.94	—	Unverified
4	NequIP	MAE	4.99	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	3,034	—	Unverified
2	MACE	MAE	2,670	—	Unverified
3	NequIP	MAE	1,780.95	—	Unverified
4	Allegro	MAE	1,009.4	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	NequIP	MAE	165.43	—	Unverified
2	Allegro	MAE	31.75	—	Unverified
3	MACE	MAE	30	—	Unverified
4	BOTNet	MAE	28	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Allegro	MAE	33.17	—	Unverified
2	NequIP	MAE	26.8	—	Unverified
3	BOTNet	MAE	24.59	—	Unverified
4	MACE	MAE	14.05	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BOTNet	MAE	182.55	—	Unverified
2	MACE	MAE	161.74	—	Unverified
3	Allegro	MAE	5.82	—	Unverified
4	NequIP	MAE	2.66	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	CGNN-128	MAE	35.7	—	Unverified
2	CGNN-160	MAE	35.1	—	Unverified
3	CGNN-192	MAE	34.6	—	Unverified
4	CGNN Ensemble	MAE	30.5	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	MACE	MAE	165.29	—	Unverified
2	BOTNet	MAE	153.06	—	Unverified
3	Allegro	MAE	8.59	—	Unverified
4	NequIP	MAE	6.29	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	SchNet	MAE	0.31	—	Unverified
2	CGNN Trio Ensemble	MAE	0.04	—	Unverified
3	CGNN Full Ensemble	MAE	0.03	—	Unverified