FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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2026 2representative citing papers
SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.
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FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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SEDACS: A Scalable Framework for Complex Chemistry Simulations
SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.