Table 1 Databases and software for DL atomistic design (‘k’, ‘mil’ = thousand, million).

Databases
DB name	Datasize	Link	Ref.
JARVIS-DFT	56k	https://jarvis.nist.gov/jarvisdft/	³
JARVIS-FF	2.5k	https://jarvis.nist.gov/jarvisff/	³
MP	144k	https://materialsproject.org/	⁵
OQMD	816k	http://oqmd.org/	⁴
AFLOW	3.5mil	http://www.aflowlib.org/	⁶
QM9	134k	http://quantum-machine.org/datasets/	⁷
ANI	20mil	https://github.com/isayev/ANI1_dataset	⁹⁶
MD17	1mil	http://quantum-machine.org/datasets	³⁰⁸
Tox21	760k	https://tox21.gov/resources/	³⁰⁹
CCCBDB	2069	https://cccbdb.nist.gov/	³¹⁰
HOPV15	350	https://doi.org/10.6084/m9.figshare.1610063	³¹¹
C2DB	4000	https://cmr.fysik.dtu.dk/c2db/c2db.html	³¹²
FreeSolv	504	https://github.com/MobleyLab/FreeSolv	³¹³
NOMAD	11mil	https://nomad-lab.eu/prod/rae/gui/search	⁸
OPTIMADE	18mil	http://www.optimade.org/providers-dashboard/	³¹⁴
Open catalyst
project	1.2mil	https://opencatalystproject.org	³¹⁵
MatBench	200k	https://matbench.materialsproject.org/	³¹⁶
MCloud	22mil	https://www.materialscloud.org/home#statistics	³¹⁷
CoreMOF	163k	https://mof.tech.northwestern.edu/	³¹⁸
QMOF	22k	https://github.com/arosen93/QMOF	¹²⁴
PDB	183k	https://www.rcsb.org/	³¹⁹
PDBBind	23k	http://www.pdbbind.org.cn/	⁹
MOAD	39k	http://www.bindingmoad.org/	³²⁰

Software packages
Model name	Applications	Link	Ref.
ALIGNN	Mol, Sol	https://github.com/usnistgov/alignn	⁶⁵
SchNetPack	Mol, Sol	https://github.com/atomistic-machine-learning	⁶⁹
CGCNN	Sol	https://github.com/txie-93/cgcnn	⁶⁷
MEGNet	Mol, Sol	https://github.com/materialsvirtuallab/megnet	³³
DimeNet	Mol	https://github.com/klicperajo/dimenet	⁶⁸
MPNN	Mol	https://github.com/priba/nmp_qc	¹⁰⁸
MatDeepLearn	Sol	https://github.com/vxfung/MatDeepLearn	³²¹
GATGCNN	Sol	https://github.com/superlouis/GATGNN	³²²
ANI	Mol	https://github.com/isayev/ASE_ANI	⁹⁶
Amp	Sol	https://bitbucket.org/andrewpeterson/amp	³²³
TensorMol	Mol	https://github.com/jparkhill/TensorMol	³²⁴
TorchMD	Mol	https://github.com/torchmd/torchmd	³²⁵
PROPhet	Sol	https://github.com/biklooost/PROPhet	³²⁶
DeepMD	Mol	https://github.com/deepmodeling/deepmd-kit	^101,327
ænet	Sol	https://github.com/atomisticnet/aenet	³²⁸
E3NN	Mol	https://github.com/e3nn/e3nn	³²⁹
Neural
fingerprint	Mol	https://github.com/HIPS/neural-fingerprint	³³⁰
DeepChemSt.	Mol	https://github.com/MingCPU/DeepChemStable	³³¹
MoleculeNet	Mol, Sol	https://github.com/deepchem/deepchem	³³²
dgl-lifesci	Prot	https://github.com/awslabs/dgl-lifesci	⁶⁶
gnina	Prot	https://github.com/gnina/gnina	¹¹⁰

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