Calculating thermodynamic properties

The ccu.thermo.chempot module features a DFT-parametrized calculator that can be used to calculate chemical potentials for a number of molecules. The calculator can be accessed via the subcommand ccu thermo chempot.

$ ccu thermo chempot CO2 -t 298.15 -p 1.01325
================================
CO2 // 298.15 K // 1.01325 bar
================================
        G = zpe + Δμ(0 → T)
    zpe =        0.306 eV
Δμ(0 → T) =       -0.582 eV
        G =       -0.276 eV
--------------------------------

The molecules for which the calculator is parametrized can be listed with the -l/--list CLI option

$ ccu thermo chempot -l
CO2
CO
H2
H2O
NH3
O2
NO
NO2
CH4
H2O2
N2

From within Python, the ccu.thermo.chempot.calculate() function exposes the same functionality:

>>> from ccu.thermo.chempot import calculate
>>> calculate("CO2", temperature=298.15, pressure=1.01325)
(-0.5815..., 0.306)