Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.
A python-based engine for computational chemistry calculations
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
A plug-in for DFTB+ in a SEAMM flowchart
CrewP is creeping with IO of computational electronic structure packages.
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