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A computational framework (CHIPS-TB) for evaluating and comparing tight-binding parameterizations across diverse material systems relevant to semiconductor design, focusing on properties such as electronic bandgaps, band structures, and bulk modulus.
The chipstb repository is a Python-based automation suite designed to systematically benchmark tight-binding electronic structure models (such as DFTB, TB3PY, and SlaKoNet) against high-accuracy Density Functional Theory (DFT) and experimental reference data. Built upon the JARVIS-Tools infrastructure, the code manages the complete workflow of retrieving crystal structures, executing semi-empirical calculations, and computing statistical error metrics for key properties like bandgaps and bulk moduli.
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "In Jun Park", "hasEmail": "mailto:injun.park@nist.gov" } |
| description | The chipstb repository is a Python-based automation suite designed to systematically benchmark tight-binding electronic structure models (such as DFTB, TB3PY, and SlaKoNet) against high-accuracy Density Functional Theory (DFT) and experimental reference data. Built upon the JARVIS-Tools infrastructure, the code manages the complete workflow of retrieving crystal structures, executing semi-empirical calculations, and computing statistical error metrics for key properties like bandgaps and bulk moduli. |
| distribution |
[ { "title": "CHIPS-TB", "format": "Python source code", "accessURL": "https://github.com/usnistgov/chipstb", "description": "A computational framework (CHIPS-TB) for evaluating and comparing tight-binding parameterizations across diverse material systems relevant to semiconductor design, focusing on properties such as electronic bandgaps, band structures, and bulk modulus." } ] |
| identifier | ark:/88434/mds2-4073 |
| issued | 2026-04-15 |
| keyword |
[ "Benchmarking", "Semiconductor", "Tight-binding model" ] |
| landingPage | https://data.nist.gov/od/id/mds2-4073 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2025-12-01 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://doi.org/10.1021/acs.jpcc.5c08042" ] |
| theme |
[ "Materials:Modeling and computational material science" ] |
| title | A computational framework (CHIPS-TB) for evaluating and comparing tight-binding parameterizations across diverse material systems relevant to semiconductor design, focusing on properties such as electronic bandgaps, band structures, and bulk modulus. |
