colabfit/Graphene_Field_Effect_Transistor_Urea_Sensor

<details><summary>Cite this dataset </summary>Špaček, O., Supalová, L., Mach, J., Nezval, D., Šikola, T., and Bartošík, M. Graphene Field Effect Transistor Urea Sensor. ColabFit, 2026. https://doi.org/None</details>

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DSbgu331li4n730

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

Graphene Field Effect Transistor Urea Sensor

Description

DFT-optimized structures and total energies of graphene interacting with urea and water molecules, supporting a combined experimental and first-principles study of a graphene field-effect-transistor (FET) sensor for the detection of urea in water. The configurations span graphene with one or more urea/water molecules in various adsorption geometries. Calculations used VASP with the optB86b-vdW exchange-correlation functional (GGA=MK, LUSE_VDW, PARAM1=0.1234, PARAM2=1.0), a 900 eV plane-wave cutoff, Gaussian smearing (SIGMA=0.01 eV), and a 3x3x1 Monkhorst-Pack k-point mesh. The relaxed geometries (CONTCAR) were not archived, so each input geometry (POSCAR) is paired with the energy of the first ionic step from OSZICAR - the single-point energy of that geometry.

Dataset authors

Ondřej Špaček, Linda Supalová, Jindřich Mach, David Nezval, Tomáš Šikola, Miroslav Bartošík

Publication

https://doi.org/10.1016/j.apsadv.2026.100978

Original data link

https://doi.org/10.5281/zenodo.19236518

License

CC-BY-4.0

Number of unique molecular configurations

13

Number of atoms

1764

Elements included

C, H, N, O

Properties included

energy <br> <hr>

Usage

• —ds.parquet : Aggregated dataset information.
• —co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
• —cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
• —cs_co_map/ directory : The mapping of configurations to configuration sets (if defined). <br>

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• —Parquet parsing: example code
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema