PythonGroupAdditivity
Group additivity calculator
A Python package implementing a group additivity method to estimate thermodynamic properties of molecules from DFT data
First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules
9 stars
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8 forks
Language: Python
last commit: 12 months ago
Linked from 1 awesome list
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