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In ESPEI, each data point is assumed to have a residual that follows a Gaussian distribution centered at zero, μ=0, with some user-specifiable standard deviation, σ:
for different types of contributions, i. Each type of data has a default standard deviation, σ_i, which are given in the table below for the each type of data currently available. Users may provide weights, w_i, which are the product of the "weight" key in each dataset and the value for the data type in the mcmc.data_weights dictionary from the ESPEI input. The default dataset and data weights are unity, so if no weights are provided, σ_i is the standard deviation.
By controlling the weights, the standard deviation each data point can be set.
Likelihood contribution
σ_i
ZPF (expressed as driving forces)
1000 J/mol
HM
500 J/mol
SM
0.2 J/mol-K
CPM
0.2 J/mol-K
ACR (activity, expressed as chemical potentials)
500 J/mol
The text was updated successfully, but these errors were encountered:
In ESPEI, each data point is assumed to have a residual that follows a Gaussian distribution centered at zero, μ=0, with some user-specifiable standard deviation, σ:
for different types of contributions, i. Each type of data has a default standard deviation, σ_i, which are given in the table below for the each type of data currently available. Users may provide weights, w_i, which are the product of the
"weight"
key in each dataset and the value for the data type in themcmc.data_weights
dictionary from the ESPEI input. The default dataset and data weights are unity, so if no weights are provided, σ_i is the standard deviation.By controlling the weights, the standard deviation each data point can be set.
The text was updated successfully, but these errors were encountered: