molssiai-hub/liquid-electrolytes · Datasets at Hugging Face

id int64	positions sequence	atomicNumbers sequence	elements sequence	charge int64	multiplicity int64	totalEnergy float64	gradient sequence	dipoleMoment sequence	atomizationEnergy float64
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-0.028459

Field	Description
id	Unique identifier for the data instance
positions	3D Cartesian coordinates of the atoms in Angstroem
atomicNumbers	Atomic numbers
elements	Chemical symbols
charge	Total charge of the system
multiplicity	Spin multiplicity of the system
totalEnergy	Total energy of the system in Hartree
gradient	Gradient of the total energy with respect to atomic positions
dipoleMoment	Dipole moment
atomizationEnergy	Atomization energy of the system

Datasets:

molssiai-hub
/

liquid-electrolytes

Liquid Electrolytes Dataset

Dataset Summary

Dataset Structure

Data Instances

Data Fields

Data Splits and Configurations

Dataset Creation

Curation Rationale

Source Data

Initial Data Collection and Normalization

Personal and Sensitive Information

Considerations for Using the Data

Social Impact of Dataset

Additional Information

Dataset Curators

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Collection including molssiai-hub/liquid-electrolytes

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