Band Gap - Space Group, Geometry - Deep Learning

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Use this model created via deep learning for fast and accurate predictions of band gap using stoichiometry, space group, and unit cell parameters.

Load example values into the form.

Try it Yourself

Enter the corresponding values to try the approximation for yourself.

Stoichiometry

Specify the full stoichiometry

Space Group

Geometry A

Unit cell A side length (Angstroms)

Geometry B

Unit cell B side length

Geometry C

Unit cell C side length

Geometry Alpha

Unit cell α angle

Geometry Beta

Unit cell β angle

Geometry Gamma

Unit cell γ angle

** Use of this web page reqiures correct Citing and attribution in any or all work and/or papers produced from results generated by this service.

API

You can access the single-attribute band gap predictor here:

URL format: /api/v{Version}/MachineLearning/BandGap/SpaceGroupGeometry

POST

{
    "stoichiometry": "Ca2Cu2Ge4O12",
	"geometryA": 6.955802,
	"geometryB": 6.955802,
	"geometryC": 5.44479,
	"geometryAlpha": 76.73364,
	"geometryBeta": 76.73364,
	"geometryGamma": 83.12188,
	"spaceGroup": 15
}

JSON - response

{
    "bandGap": 1.0722278625397415602174867483,
    "geometryA": 6.955802,
    "geometryAlpha": 76.73364,
    "geometryB": 6.955802,
    "geometryBeta": 76.73364,
    "geometryC": 5.44479,
    "geometryGamma": 83.12188,
    "spaceGroup": 15,
    "stoichiometry": "Ca2Cu2Ge4O12"
}

XML - response

<BandGapSpaceGroupGeometryModel xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
    <BandGap>1.0722278625397415602174867483</BandGap>
    <GeometryA>6.955802</GeometryA>
    <GeometryAlpha>76.73364</GeometryAlpha>
    <GeometryB>6.955802</GeometryB>
    <GeometryBeta>76.73364</GeometryBeta>
    <GeometryC>5.44479</GeometryC>
    <GeometryGamma>83.12188</GeometryGamma>
    <SpaceGroup>15</SpaceGroup>
    <Stoichiometry>Ca2Cu2Ge4O12</Stoichiometry>
</BandGapSpaceGroupGeometryModel>

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Band Gap - Space Group, Geometry - Deep Learning

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