smostafanejad commited on
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17d77ea
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1 Parent(s): afe6b9b

adds the gradients' units to the description table

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  1. README.md +12 -12
README.md CHANGED
@@ -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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