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Last fix before titou looks

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Mickaël Véril 2020-11-02 17:27:40 +01:00
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Manuscript/QUEST_WIREs.tex
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@ -670,20 +670,19 @@ MAE & & 0.22 & 0.16 & 0.22 & 0.11 & 0.12 & 0.05 & 0.04 & 0.02 & 0.20 & 0.22
The previous QUEST publications \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} expose vertical excitation data, some statistics were provided considering the most relevant parameters. The previous QUEST publications \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} expose vertical excitation data, some statistics were provided considering the most relevant parameters.
But depending to the specific interest of quantum chemist this parameter selection can be irrelevant for his study. But depending to the specific interest of quantum chemist this parameter selection can be irrelevant for his study.
Furthermore to determine the accuracy of a new method, it must be compared with reference data, such as those of the QUEST project. Furthermore to determine the accuracy of a new method, it must be compared with reference data, such as those of the QUEST project.
For this we have to calculate the same type of statistics for the new method. The QUESTDB website was created exactly for that. For this we have to calculate the same type of statistics for the new method. The QUESTDB website was created exactly to solve these issues.
%======================= %=======================
\subsection{Specification} \subsection{Specification}
%======================= %=======================
The website specification are the following The website specification are the following
\begin{itemize} \begin{itemize}
\item Display the QUEST excitations energy value as table \item Display the QUEST excitations energy value as table
\item Allow to import local files from the local computer \item Allow to import local files from user's computer
\item Allow to filter data with various parameters \item Allow to filter data with various parameters
\item Calculate statistics from these parameters \item Calculate statistics from these parameters
\item Display a box plot graph to easily show the methods accuracy \item Display a box plot graph to easily show the methods accuracy
\end{itemize} \end{itemize}
This solve the issues described at \ref{sec:websiteIntro}
this solve the issues described at \ref{sec:websiteIntro}
%======================= %=======================
\subsection{Project} \subsection{Project}
%======================= %=======================
@ -692,14 +691,14 @@ The project containing two parts
%------------------------------------------------ %------------------------------------------------
\subsubsection{Website} \subsubsection{Website}
%------------------------------------------------ %------------------------------------------------
All the calculation are made locally on the dataset page. This is the main part of the project. All the calculation are made locally on the dataset page.
Firstly the website proposes to the user to import new data \ref{sec:tools}. Firstly the website proposes to the user to import new data \ref{sec:tools}.
these data are added to the current session (and removed after lost the page). these data are added to the current session (and removed after lost the page).
There are for multi selection dropdown list. each list depends on the previous ones There are four multi selection list. Each list depends on the previous ones.
These lists allow to select information about the selected sets \ref{fig:scheme}. These lists allow to select information about the selected sets \ref{fig:scheme}.
Molecules \ref{fig:molecules} methods and basis \ref{sec:methods}. Molecules \ref{fig:molecules} methods and basis \ref{sec:methods}.
After there are many filters to choose the properties of included excitations. After there are many filters to choose the properties of included excitations.
We provide also the ability to filter by molecule size. We provide also the ability to filter by molecule size or the active character percentage.
After that we need to define a reference method to compare with (TBE by default). After that we need to define a reference method to compare with (TBE by default).
We also provide a flag to take off all the value declared not safe. We declared value as unsafe when the value have too big We also provide a flag to take off all the value declared not safe. We declared value as unsafe when the value have too big
uncertainty. uncertainty.
@ -717,7 +716,7 @@ and $\err_\meth$ the error vector of the method $\meth$ compared to the referenc
When the vertical excitation $x$ is defined for the method $\meth$ and the method $\text{ref}$. When the vertical excitation $x$ is defined for the method $\meth$ and the method $\text{ref}$.
So with $\nExnn$ the size of the vector $\vec{\err^x_\meth}$ So with $\nExnn$ the size of the vector $\vec{\err^x_\meth}$
\begin{gather} \begin{gather}
MSE_\meth = \overline{{\vec{\err_\meth}}} = \frac{1}{\nExnn}\sum_x=1^\nExnn\err_\meth^x \\ MSE_\meth = \overline{{\vec{\err_\meth}}} = \frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_\meth^x \\
MAE_\meth = \overline{\abs{\vec{\err_\meth}}} \\ MAE_\meth = \overline{\abs{\vec{\err_\meth}}} \\
RMSE_\meth = \sqrt{\overline{\vec{\err_\meth}^2}} \\ RMSE_\meth = \sqrt{\overline{\vec{\err_\meth}^2}} \\
SDE_\meth = \sqrt{\frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_x^2-MAE^2} SDE_\meth = \sqrt{\frac{1}{\nExnn}\sum_{x=1}^\nExnn\err_x^2-MAE^2}
@ -743,7 +742,7 @@ The \texttt{ADC25generator} tool merge ADC(2) and ADC(3) metadata and calculate
\begin{equation} \begin{equation}
E_\text{ADC(2.5)} = \frac{E_\text{ADC(2)}+E_\text{ADC(3)}}{2} E_\text{ADC(2.5)} = \frac{E_\text{ADC(2)}+E_\text{ADC(3)}}{2}
\end{equation} \end{equation}
And the value is considered as not safe when one or more value as not safe and the value is considered as not safe when one or more value as not safe
\begin{equation} \begin{equation}
\mathrm{unsafe}_\text{ADC(2.5)} = \mathrm{unsafe}_\text{ADC(2)} \lor \mathrm{unsafe}_\text{ADC(3)} \mathrm{unsafe}_\text{ADC(2.5)} = \mathrm{unsafe}_\text{ADC(2)} \lor \mathrm{unsafe}_\text{ADC(3)}
\end{equation} \end{equation}