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2024-09-09-talk-hds-lee-retreat
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PhD project wasmer
Presentations
2024-09-09-talk-hds-lee-retreat
Commits
3363b4f1
Commit
3363b4f1
authored
6 months ago
by
Johannes Wasmer
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finished section jij-prediction
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presentation/mainmatter/jij-prediction.tex
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3363b4f1
\section
{
Machine learning magnetic exchange interactions
}
\label
{
sec:ml-exc-inter
}
\begin{frame}
\frametitle
{
TODO
}
\TODO
{
Add slides:
}
% Slide jij-prediction
\begin{frame}
[plain,c]
\frametitle
{
Magnetic property prediction
}
% \framesubtitle{}
\vspace*
{
0em
}
\begin{columns}
[c]
\begin{column}
{
0.48
\linewidth
}
% \begin{center}
\includegraphics
[width=1.0\linewidth]
{
../resources/fig/external/papers/mozumderHighthroughputMagneticCodoping2024/processed/Fig4-clip-2x2-a.pdf
}
%
% \end{center}
\end{column}
\begin{column}
{
0.5
\linewidth
}
{
\small
\logoAiida
-KKR Database of transition metal defects embedded into a topological
insulator, in review
\footcite
{
mozumderHighthroughputMagneticCodoping2024
}
\begin{itemize}
\item
co-doping and vimp-prediction slides from july
\end{itemize}
\vspace*
{
1em
}
Benchmark study of atomistic ML interatomic potentials trained on the exchange
interaction
\(
J
_{
ij
}\)
for spin dynamics, ongoing
\[
H
=
-
\frac
{
1
}{
2
}
\sum
_{
i,j
}
J
_{
ij
}
\,
\vec
{
S
}_
i
\cdot
\vec
{
S
}_
j
\longrightarrow
J
_{
ij
}
=
\sum
_
k
\left
(
J
_{
ij
}
\right
)
_
k
\]
}
\vspace*
{
0em
}
\begin{columns}
\begin{column}
{
0.55
\linewidth
}
\begin{center}
\includegraphics
[width=0.8\linewidth]
{
../resources/fig/presentation-2023-06/jij-casus-experiment/parity-SOAP-KRR-rbf-rcut-7.6c.pdf
}
%
\end{center}
% \vspace*{-0.5em}
% {\scriptsize Parity plot} % figure label
\end{column}
\begin{column}
{
0.45
\linewidth
}
\hspace*
{
-10em
}
{
\small
\textbf
{
Data size
}
2'000 calculations
\hspace*
{
-11em
}
\textbf
{
Model
}
SOAP+KRR
\hspace*
{
-11em
}
\textbf
{
Best model
}
\(
\mathrm
{
MAE
}
=
0
.
21
\)
,
\hspace*
{
-5em
}
\(
\mathrm
{
R
^
2
}
=
0
.
97
\)
\vspace*
{
0.25em
}
}
\end{column}
\end{columns}
\end{column}
\end{columns}
\vspace*
{
0em
}
\end{frame}
%%% Local Variables:
%%% mode: latex
%%% TeX-master: "../presentation"
...
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