Table 3 Databases and software packages for applying DL methods for spectra data.

		Databases
DB name	Datasize	Link	Ref.
MP XAS-DB	490k	https://materialsproject.org/	^162,163
JV Dielectric function	16k	http://jarvis.nist.gov/jarvisdft	³⁴¹
JV Infrared	5k	http://jarvis.nist.gov/jarvisdft	¹⁶⁰
RRUFF	3527	https://rruff.info	¹⁶⁴
ICDD XRD	108k	https://www.icdd.com/pdf-product-summary/	³⁴²
ICSD XRD	150k	https://icsd.nist.gov/	³⁴³
COD XRD	480k	http://www.crystallography.net/cod/	³⁴⁴
MP XRD	140k	https://materialsproject.org/	⁵
JV XRD	60k	https://jarvis.nist.gov/jarvisdft/	³
MPContribs	–	https://mpcontribs.org/	¹⁶⁷
Raman OpenDB	1k	https://solsa.crystallography.net/rod/index.php	¹⁶⁵
Chem. Web	1k	https://webbook.nist.gov/chemistry/	³⁴⁵
PDFitc XPD	–	https://pdfitc.org	¹⁶⁸
SDBS	35k	http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/cre_index.cgi	³⁴⁶
NMRShiftDB	44k	https://nmrshiftdb.nmr.uni-koeln.de/	³⁴⁷
SpectraBase	–	https://spectrabase.com/	³⁴⁷
SOP	325	https://soprano.kikirpa.be/index.php?lib=sop	¹⁶⁶
HTEM	140k	https://htem.nrel.gov/	¹⁰

		Software packages
Software name	Type	Link	Ref.
DOSNet	Sol	https://github.com/vxfung/DOSnet	³⁴⁸
Mat2Spec	Sol	https://github.com/gomes-lab/H-CLMP	³⁴⁹
PCA-CGCNN	Sol	https://github.com/kihoon-bang/PCA-CGCNN	³⁵⁰
autoXRD	Sol	https://github.com/PV-Lab/autoXRD	¹⁷⁷
PDFitc XPD	Sol	https://pdfitc.org	¹⁶⁸
DRNets	Sol	https://github.com/gomes-lab/DRNets-Nature-Machine-Intelligence	³⁵¹
HCLMP	Sol	https://github.com/gomes-lab/H-CLMP	³⁴⁹

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