Datasets:
adds the gradients' units to the description table
Browse files
README.md
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@@ -115,18 +115,18 @@ An example of a data instance is as follows:
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### Data Fields
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| Field | Description
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| ----------------- |
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| id | Unique identifier for the data instance
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| positions | 3D Cartesian coordinates of the atoms in Angstroem
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| atomicNumbers | Atomic numbers
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| elements | Chemical symbols
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| charge | Total charge of the system
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| multiplicity | Spin multiplicity of the system
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| totalEnergy | Total energy of the system in Hartree
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| gradient | Gradient of the total energy with respect to atomic positions |
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| dipoleMoment | Dipole moment
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| atomizationEnergy | Atomization energy of the system
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### Data Splits and Configurations
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### Data Fields
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| Field | Description |
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| ----------------- | ---------------------------------------------------------------------------------- |
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| id | Unique identifier for the data instance |
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| positions | 3D Cartesian coordinates of the atoms in Angstroem |
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| atomicNumbers | Atomic numbers |
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| elements | Chemical symbols |
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| charge | Total charge of the system |
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| multiplicity | Spin multiplicity of the system |
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| totalEnergy | Total energy of the system in Hartree |
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| gradient | Gradient of the total energy with respect to atomic positions in Hartree/Angstroem |
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| dipoleMoment | Dipole moment |
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| atomizationEnergy | Atomization energy of the system |
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### Data Splits and Configurations
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