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Commit 3756b900 authored by Johannes Wasmer's avatar Johannes Wasmer
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atomistic-ml flowchart emphasized version (hemholtz colors only)

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......@@ -123,7 +123,7 @@
\endgroup
}
% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% % ktikz path-adapated code
% % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% \newcommand{\logoPython}{%
......
fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_01-default_ktikz.tikz 0 → 100644
+ 241
− 0
View file @ 3756b900
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Notes:
% This tikz file is meant for KtikZ output.
% 1) In KtikZ, set template path: /home/johannes/pgi/thesis/master-thesis/doc/src/fig/ktikz_template.tpl
% 2) Export to pdf.
% 3) In document, insert with \includegraphics[width=1.0\textwidth]{../fig/mypath/mytikzpic.pdf}
%
% This simplifies scaling issues.
%
% For poster A0, encountered incorrect scaling.
% Tried resolution by replacing all units with unitless (=pt, apparently).
% Conversion table:
% - 1 pt -> 1 (pt)
% - 1 cm -> 28.45274 (pt)
% - 1 em -> 10.00002 (pt)
% - Exceptions:
% - 1 em -> 0.35 IF EITHER node coord (0,2em) OR node rel. positioning (['right=2em of] --> (0,.7), ...[right=0.7 of])
% - x\textwidth -> 100*x pt
%
% Unit conversion did not resolve scaling issue. Instead, exported to pdf and included that as a graphic.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\tikzstyle{v}=[node distance=48.79223]
\tikzstyle{h}=[node distance=113.811]
\usetikzlibrary{positioning,shapes,arrows}
\usetikzlibrary{arrows.meta}
\pgfdeclarelayer{higher}
\pgfdeclarelayer{highest}
\pgfsetlayers{main,higher,highest}
\pgfkeys{%
/tikz/every node/.style={%
transform shape,
%font=\ttfamily\normalsize,
text=helmholtzdarkblue,
minimum width=1.5em,
align=center,
text width=99.58459,
inner sep=0.5em,
%minimum height=28.45274
minimum height=3em
},
/box/node color/.style={%
% draw = node outline color
% comment out draw: no outline
% draw=fzjblue,%#1!80!black,
%
% fill color:
% without overhead lighting overlay effect
top color=#1,
bottom color=#1,
% % with overhead lighting overlay effect
% top color=#1!80!white,
% bottom color=#1!80!black,
%
rounded corners=0.4em,
},
/box/active/.style={%
rectangle,
/box/node color=helmholtzhighlight,
},
/box/passive/.style={%
rectangle,
/box/node color=fzjgray20,
text=fzjblack!40!fzjgray20,
dashed
},
/box/ml/.style={%
rectangle,
/box/node color=helmholtzhighlight,
},
/box/ml2/.style={%
rectangle,
/box/node color=helmholtzhighlight,
},
/box/invisible/.style={%
rectangle,
draw=fzjwhite,%#1!80!black,
top color=fzjwhite,
bottom color=fzjwhite,
text=fzjwhite
},
/arr/active/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzlightblue,
},
/arr/ml/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=mint,
},
/arr/ml2/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=mint,
},
/arr/mlUnderpassOut/.style={% underpass (no arrow, shortened)
-{|[scale=0.05em]},
line width=2,
color=mint,
shorten >=0.3em
},
/arr/mlUnderpassIn/.style={%
{|[scale=0.05em]}-{Triangle[scale=0.07em]},
line width=2,
color=mint,
shorten <=0.3em
},
/arr/passive/.style={%
-latex,
line width=2,
dashed
},
/arr/line/.style={%
-,
line width=2,
color=mint,
},
% /class/main1/.style={%
% rectangle,
% /box/node color=fzjgreen,
% },
% /class/main2/.style={%
% rectangle split,
% rectangle split parts=2,
% text width=140,
% /box/node color=fzjgreen,
% },
% /class/other1/.style={%
% rectangle,
% /box/node color=white!40!fzjgreen,
% },
% /class/other2/.style={%
% rectangle split,
% rectangle split parts=2,
% /box/node color=white!40!fzjgreen,
% },
% /class/template/.style={%
% rectangle,
% minimum width=17.072,
% minimum height=17.072,
% text width=14.226,
% /box/node color=white!40!fzjgreen,
% dashed
% },
% /class/cube/.style={%
% rectangle,
% /box/node color=fzjlightblue,
% },
% /class/uses/.style={%
% -angle=60,
% line width=2,
% dashed
% },
% /class/has/.style={%
% -angle=60,
% line width=2,
% },
% /class/isA/.style={%
% -latex,
% line width=3,
% },
% /class/composition/.style={%
% -diamond,
% line width=2,
% },
% /class/multiarrow/.style={%
% /class/arrow,
% double copy shadow={shadow xshift=2.845,shadow yshift=-5.691,/class/arrow},
% },
}
\begin{tikzpicture}[
scale=0.75, transform shape, %font=\ttfamily,
uses/.style={-{angle 60},line width=2,dashed},
% auto
]
% primary surrogate, target is potential (KKR)
\draw node[/box/active,v] (atoms) {Atomic Features\\\( A = \{ \vec{r}_i, a_i, \vec{G}, \vec{S}_i, \dots \}\)};
% \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textit{Ab initio} method\\\textbf{KKR-GF} \faGears};
% \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textbf{Simulator}\\\logoAiida -- KKRimp\,\logoKKRimpCircledXTwo};
\draw node[/box/active,v] (dft) [right=.7 of atoms] {{\footnotesize\textbf{First-Principles Simulator}}\\\logoJuDFT Codes};
\draw node[/box/active,v] (primary) [right=.7 of dft] {Primary Output\\ \(n(\vec{r})\), \(V(\vec{r})\)};
\draw node[/box/active,v] (secondary) [right=.7 of primary] {Secondary Output\\ \(E_{tot}\), DOS, \(J_{ij}\)'s, \(\dots\)};
% E_tot ausgelassen; E(k) = bandstructure, D(E) = DOS
\draw node[/box/active,v] (tertiary) [right=.7 of secondary] {Tertiary Output\\ \(T_c\), \(\vec{S}_i\)'s, \(\dots\)};
% sigma = elastic moduli, delta G_f^0 = formation energy, topological invariant ausgelassen, T_c supercond crit temp
\draw[/arr/active] (atoms) -- (dft);
\draw[/arr/active] (dft) -- (primary);
\draw[/arr/active] (primary) -- (secondary);
\draw[/arr/active] (secondary) -- (tertiary);
%
\draw node[/box/ml,v] (representation) [below=.7 of atoms] {Representation\\\(\ket{A;\lambda\mu}\)};
% note: we draw surrogate-2 & env first cause need arrow rep-surr-2 to lie below surr-1
% surrogate-2 (secondary)
\draw node[/box/ml2,v] (surrogate-2) [below=.7 of secondary] {Secondary Emulator\\ {\footnotesize\textit{Magnetic properties}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
\draw node[/box/active,v] (spirit) [below=.7 of tertiary] {Multiscale simulator\\\logoAiida\hspace{-0.3em}-Spirit\,\logoSpiritCircledXTwo};
\begin{scope}[transform canvas={yshift=-7}]
\draw[/arr/ml2] (surrogate-2) -- (spirit);
\end{scope}
% surrogate-1 (primary)
\draw node[/box/ml,v] (surrogate-1) [below=.7 of primary] {\textbf{Primary Emulator}\\{\scriptsize{\textit{Charge density, potential}}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
\draw[/arr/ml] (atoms) -- (representation);
% \draw[/arr/active] (atoms) |- (surrogate);
\begin{scope}[transform canvas={yshift=-7}]
% shift arrow st surrogate input arrows not overlaid
% \draw[/arr/ml2] (representation) -- (surrogate-2) node[midway,right=-4.4,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
\draw[/arr/mlUnderpassOut] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
\draw[/arr/mlUnderpassIn] (surrogate-1) -- (surrogate-2);
\end{scope}
\begin{scope}[transform canvas={yshift=7}]
% shift arrow st surrogate input arrows not overlaid
\draw[/arr/ml] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-7.5] {\textit{\textcolor{mint}{equivariant}}};
\end{scope}
% \draw[/arr/active] (dft) -- (surrogate-1) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
\begin{scope}[transform canvas={xshift=-18}]
\draw[/arr/active] (primary) -- (surrogate-1) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
\end{scope}
\draw[/arr/mlUnderpassOut] [color=mint] (surrogate-1) -- (primary);
%
\node[above=.7 of dft, minimum height=0] (dummypreserveheight) {}; % for arrow above in 6-kkr
\draw[/arr/mlUnderpassIn] (primary.north) -- ++(0,.7) -| (dft) node[midway,right=0.3,yshift=-10] {\textit{\textcolor{mint}{\logoAiida feedback}}};
%
%\draw[/arr/active] (primary) -- (surrogate-2) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
\begin{scope}[transform canvas={xshift=-0}]
\draw[/arr/active] (secondary) -- (surrogate-2) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
\end{scope}
% % poster block text - Block - The Idea
% % for now, not inserted here put directly in document via textblock env.
% \node[text width=4cm] at (13,-2) {};
\end{tikzpicture}
\ No newline at end of file
fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.tikz 0 → 100644
+ 257
− 0
View file @ 3756b900
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Notes:
% This tikz file is meant for KtikZ output.
% 1) In KtikZ, set template path: /home/johannes/pgi/thesis/master-thesis/doc/src/fig/ktikz_template.tpl
% 2) Export to pdf.
% 3) In document, insert with \includegraphics[width=1.0\textwidth]{../fig/mypath/mytikzpic.pdf}
%
% This simplifies scaling issues.
%
% For poster A0, encountered incorrect scaling.
% Tried resolution by replacing all units with unitless (=pt, apparently).
% Conversion table:
% - 1 pt -> 1 (pt)
% - 1 cm -> 28.45274 (pt)
% - 1 em -> 10.00002 (pt)
% - Exceptions:
% - 1 em -> 0.35 IF EITHER node coord (0,2em) OR node rel. positioning (['right=2em of] --> (0,.7), ...[right=0.7 of])
% - x\textwidth -> 100*x pt
%
% Unit conversion did not resolve scaling issue. Instead, exported to pdf and included that as a graphic.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\tikzstyle{v}=[node distance=48.79223]
\tikzstyle{h}=[node distance=113.811]
\usetikzlibrary{positioning,shapes,arrows}
\usetikzlibrary{arrows.meta}
\pgfdeclarelayer{higher}
\pgfdeclarelayer{highest}
\pgfsetlayers{main,higher,highest}
\pgfkeys{%
/tikz/every node/.style={%
transform shape,
%font=\ttfamily\normalsize,
text=helmholtzdarkblue,
minimum width=1.5em,
align=center,
text width=99.58459,
inner sep=0.5em,
%minimum height=28.45274
minimum height=3em
},
/box/node color/.style={%
% draw = node outline color
% comment out draw: no outline
% draw=fzjblue,%#1!80!black,
%
% fill color:
% without overhead lighting overlay effect
top color=#1,
bottom color=#1,
% % with overhead lighting overlay effect
% top color=#1!80!white,
% bottom color=#1!80!black,
%
rounded corners=0.4em,
},
/box/active/.style={%
rectangle,
/box/node color=helmholtzhighlight,
},
/box/passive/.style={%
rectangle,
/box/node color=fzjgray20,
text=fzjblack!40!fzjgray20,
dashed
},
/box/ml1/.style={%
rectangle,
/box/node color=helmholtzhighlight!50!mint,
},
/box/ml2/.style={%
rectangle,
/box/node color=helmholtzhighlight!0!mint,
},
/box/mlEmph/.style={%
rectangle,
/box/node color=fzjorange,
},
/box/invisible/.style={%
rectangle,
draw=fzjwhite,%#1!80!black,
top color=fzjwhite,
bottom color=fzjwhite,
text=fzjwhite
},
/arr/active/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzlightblue,
},
/arr/ml1/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzhighlight!50!mint,
},
/arr/ml2/.style={%
-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzhighlight!0!mint,
},
/arr/ml1UnderpassOut/.style={% underpass (no arrow, shortened)
-{|[scale=0.05em]},
line width=2,
color=helmholtzhighlight!50!mint,
shorten >=0.3em
},
/arr/ml1UnderpassIn/.style={%
{|[scale=0.05em]}-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzhighlight!50!mint,
shorten <=0.3em
},
/arr/ml2UnderpassOut/.style={% underpass (no arrow, shortened)
-{|[scale=0.05em]},
line width=2,
color=helmholtzhighlight!0!mint,
shorten >=0.3em
},
/arr/ml2UnderpassIn/.style={%
{|[scale=0.05em]}-{Triangle[scale=0.07em]},
line width=2,
color=helmholtzhighlight!0!mint,
shorten <=0.3em
},
/arr/passive/.style={%
-latex,
line width=2,
dashed
},
/arr/line/.style={%
-,
line width=2,
color=mint,
},
% /class/main1/.style={%
% rectangle,
% /box/node color=fzjgreen,
% },
% /class/main2/.style={%
% rectangle split,
% rectangle split parts=2,
% text width=140,
% /box/node color=fzjgreen,
% },
% /class/other1/.style={%
% rectangle,
% /box/node color=white!40!fzjgreen,
% },
% /class/other2/.style={%
% rectangle split,
% rectangle split parts=2,
% /box/node color=white!40!fzjgreen,
% },
% /class/template/.style={%
% rectangle,
% minimum width=17.072,
% minimum height=17.072,
% text width=14.226,
% /box/node color=white!40!fzjgreen,
% dashed
% },
% /class/cube/.style={%
% rectangle,
% /box/node color=fzjlightblue,
% },
% /class/uses/.style={%
% -angle=60,
% line width=2,
% dashed
% },
% /class/has/.style={%
% -angle=60,
% line width=2,
% },
% /class/isA/.style={%
% -latex,
% line width=3,
% },
% /class/composition/.style={%
% -diamond,
% line width=2,
% },
% /class/multiarrow/.style={%
% /class/arrow,
% double copy shadow={shadow xshift=2.845,shadow yshift=-5.691,/class/arrow},
% },
}
\begin{tikzpicture}[
scale=0.75, transform shape, %font=\ttfamily,
uses/.style={-{angle 60},line width=2,dashed},
% auto
]
% primary surrogate, target is potential (KKR)
\draw node[/box/active,v] (atoms) {Atomic Features\\\( A = \{ \vec{r}_i, a_i, \vec{G}, \vec{S}_i, \dots \}\)};
% \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textit{Ab initio} method\\\textbf{KKR-GF} \faGears};
% \draw node[/box/active,v] (dft) [right=.7 of atoms] {\textbf{Simulator}\\\logoAiida -- KKRimp\,\logoKKRimpCircledXTwo};
\draw node[/box/active,v] (dft) [right=.7 of atoms] {{\footnotesize\textbf{First-Principles Simulator}}\\\logoJuDFT Codes};
\draw node[/box/active,v] (primary) [right=.7 of dft] {Primary Output\\ \(n(\vec{r})\), \(V(\vec{r})\)};
\draw node[/box/active,v] (secondary) [right=.7 of primary] {Secondary Output\\ \(E_{tot}\), DOS, \(J_{ij}\)'s, \(\dots\)};
% E_tot ausgelassen; E(k) = bandstructure, D(E) = DOS
\draw node[/box/active,v] (tertiary) [right=.7 of secondary] {Tertiary Output\\ \(T_c\), \(\vec{S}_i\)'s, \(\dots\)};
% sigma = elastic moduli, delta G_f^0 = formation energy, topological invariant ausgelassen, T_c supercond crit temp
\draw[/arr/active] (atoms) -- (dft);
\draw[/arr/active] (dft) -- (primary);
\draw[/arr/active] (primary) -- (secondary);
\draw[/arr/active] (secondary) -- (tertiary);
%
\draw node[/box/ml1,v] (representation) [below=.7 of atoms] {\textbf{Representation}\\\(\ket{A;\lambda\mu}\)};
% note: we draw surrogate-2 & env first cause need arrow rep-surr-2 to lie below surr-1
% surrogate-2 (secondary)
\draw node[/box/ml1,v] (surrogate-2) [below=.7 of secondary] {\textbf{Secondary Emulator}\\ {\footnotesize\textit{Magnetic properties}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
\draw node[/box/active,v] (spirit) [below=.7 of tertiary] {Multiscale simulator\\\logoAiida\hspace{-0.3em}-Spirit\,\logoSpiritCircledXTwo};
\begin{scope}[transform canvas={yshift=-7}]
\draw[/arr/ml1] (surrogate-2) -- (spirit);
\end{scope}
% surrogate-1 (primary)
\draw node[/box/ml2,v] (surrogate-1) [below=.7 of primary] {\textbf{Primary Emulator}\\{\scriptsize{\textit{Charge density, potential}}} \logoNeuralNetworkSolidCircledHelmholtzdarkblueBgWhite};
\draw[/arr/ml1] (atoms) -- (representation);
% \draw[/arr/active] (atoms) |- (surrogate);
\begin{scope}[transform canvas={yshift=-7}]
% shift arrow st surrogate input arrows not overlaid
% \draw[/arr/ml1] (representation) -- (surrogate-2) node[midway,right=-4.4,yshift=-6.0] {\textit{\textcolor{mint}{invariant}}};
\draw[/arr/ml1UnderpassOut] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-6.0] {\textcolor{helmholtzhighlight!50!mint}{\textbf{\textit{invariant}}}};
\draw[/arr/ml1UnderpassIn] (surrogate-1) -- (surrogate-2);
\end{scope}
\begin{scope}[transform canvas={yshift=7}]
% shift arrow st surrogate input arrows not overlaid
\draw[/arr/ml2] (representation) -- (surrogate-1) node[midway,right=-2.1,yshift=-7.5] {\textcolor{helmholtzhighlight!0!mint}{\textbf{\textit{equivariant}}}};
\end{scope}
% \draw[/arr/active] (dft) -- (surrogate-1) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
\begin{scope}[transform canvas={xshift=-18}]
\draw[/arr/active] (primary) -- (surrogate-1) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
\end{scope}
\draw[/arr/ml2UnderpassOut] [color=mint] (surrogate-1) -- (primary);
%
\node[above=.7 of dft, minimum height=0] (dummypreserveheight) {}; % for arrow above in 6-kkr
\draw[/arr/ml2UnderpassIn] (primary.north) -- ++(0,.7) -| (dft) node[midway,right=0.3,yshift=-10] {\textit{\textcolor{mint}{\logoAiida feedback}}};
%
%\draw[/arr/active] (primary) -- (surrogate-2) node[midway,right=-2.3,yshift=19,rotate=-22.5] {\textit{train}};
\begin{scope}[transform canvas={xshift=-0}]
\draw[/arr/active] (secondary) -- (surrogate-2) node[midway,right=-2.5,yshift=0,rotate=0] {\textit{\textcolor{helmholtzlightblue}{train}}};
\end{scope}
% % poster block text - Block - The Idea
% % for now, not inserted here put directly in document via textblock env.
% \node[text width=4cm] at (13,-2) {};
\end{tikzpicture}
\ No newline at end of file
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