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. 2023 Aug 21;10:546. doi: 10.1038/s41597-023-02408-4

Table 1.

Software Specification for the Workflow Components.

Software Description Version
ASE11 Atomic Simulation Environment 3.22.1
Arpack34 Numerical software library 3.7.0
DFTB+36 Quantum mechanical simulation 21.2
RDKit28 Open-Source Cheminformatics Software 2021.09.5
Python Programming language 3.9.12
OpenMPI57 MPI implementation 4.0.4