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nomad-lab
ai-toolkit
tutorial-proto-archetype-clustering-sisso
Commits
08c56a93
Commit
08c56a93
authored
3 years ago
by
Luigi Sbailo
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parent
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assets/proto_archetype_clustering_sisso/logo_HU.png
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assets/proto_archetype_clustering_sisso/logo_HU.png
proto_archetype_clustering_sisso.ipynb
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proto_archetype_clustering_sisso.ipynb
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...
@@ -16,8 +16,9 @@
...
@@ -16,8 +16,9 @@
"cell_type": "markdown",
"cell_type": "markdown",
"metadata": {},
"metadata": {},
"source": [
"source": [
"<img style=\"float: left;\" src=\"assets/proto_archetype_clustering_sisso/logo_NOMAD.png\" width=300>\n",
"<img style=\"float: left;\" src=\"assets/proto_archetype_clustering_sisso/logo_MPG.png\" width=150>\n",
"<img style=\"float: right;\" src=\"assets/proto_archetype_clustering_sisso/logo_MPG.png\" width=170> "
"<img style=\"float: left; margin-top: -10px\" src=\"assets/proto_archetype_clustering_sisso/logo_NOMAD.png\" width=250>\n",
"<img style=\"float: left; margin-top: -5px\" src=\"assets/proto_archetype_clustering_sisso/logo_HU.png\" width=130>"
]
]
},
},
{
{
...
@@ -61,7 +62,7 @@
...
@@ -61,7 +62,7 @@
],
],
"metadata": {
"metadata": {
"kernelspec": {
"kernelspec": {
"display_name": "Python 3",
"display_name": "Python 3
(ipykernel)
",
"language": "python",
"language": "python",
"name": "python3"
"name": "python3"
},
},
...
@@ -75,7 +76,7 @@
...
@@ -75,7 +76,7 @@
"name": "python",
"name": "python",
"nbconvert_exporter": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"pygments_lexer": "ipython3",
"version": "3.
7.3
"
"version": "3.
9.7
"
}
}
},
},
"nbformat": 4,
"nbformat": 4,
...
...
%% Cell type:markdown id: tags:
%% Cell type:markdown id: tags:
<img
src=
"assets/proto_archetype_clustering_sisso/header.jpg"
width=
"900"
>
<img
src=
"assets/proto_archetype_clustering_sisso/header.jpg"
width=
"900"
>
%% Cell type:markdown id: tags:
%% Cell type:markdown id: tags:
<img
style=
"float: left;"
src=
"assets/proto_archetype_clustering_sisso/logo_NOMAD.png"
width=
300
>
<img
style=
"float: left;"
src=
"assets/proto_archetype_clustering_sisso/logo_MPG.png"
width=
150
>
<img
style=
"float: right;"
src=
"assets/proto_archetype_clustering_sisso/logo_MPG.png"
width=
170
>
<img
style=
"float: left; margin-top: -10px"
src=
"assets/proto_archetype_clustering_sisso/logo_NOMAD.png"
width=
250
>
<img
style=
"float: left; margin-top: -5px"
src=
"assets/proto_archetype_clustering_sisso/logo_HU.png"
width=
130
>
%% Cell type:code id: tags:
%% Cell type:code id: tags:
```
python
```
python
from
proto_archetype_clustering_sisso
import
PrimarySpaceParams
,
DerivedSpaceParams
,
MyKmeans
,
MyDeepAA
,
MySisso
,
Repr2Members
,
ExecutionType
from
proto_archetype_clustering_sisso
import
PrimarySpaceParams
,
DerivedSpaceParams
,
MyKmeans
,
MyDeepAA
,
MySisso
,
Repr2Members
,
ExecutionType
from
copy
import
copy
from
copy
import
copy
data_csvpath
=
"
./data/proto_archetype_clustering_sisso/cubic_perovskites.csv
"
data_csvpath
=
"
./data/proto_archetype_clustering_sisso/cubic_perovskites.csv
"
interm_results_path
=
None
interm_results_path
=
None
basic_params
=
PrimarySpaceParams
(
data_csvpath
,
"
lat
"
).
deterministic
()
basic_params
=
PrimarySpaceParams
(
data_csvpath
,
"
lat
"
).
deterministic
()
primary_space_params
=
copy
(
basic_params
)
primary_space_params
=
copy
(
basic_params
)
derived_space_params
=
DerivedSpaceParams
(
**
basic_params
.
_asdict
())
derived_space_params
=
DerivedSpaceParams
(
**
basic_params
.
_asdict
())
sisso_exe_params
=
copy
(
derived_space_params
)
sisso_exe_params
=
copy
(
derived_space_params
)
kmeans_prim_30
=
MyKmeans
(
primary_space_params
,
30
)
kmeans_prim_30
=
MyKmeans
(
primary_space_params
,
30
)
kmeans_der_30
=
MyKmeans
(
derived_space_params
,
30
)
kmeans_der_30
=
MyKmeans
(
derived_space_params
,
30
)
deppaa_5
=
MyDeepAA
(
primary_space_params
,
1
,
1
,
1
,
1
,
4
,
500
)
deppaa_5
=
MyDeepAA
(
primary_space_params
,
1
,
1
,
1
,
1
,
4
,
500
)
ssisso_km_prim_30
=
MySisso
(
sisso_exe_params
,
kmeans_prim_30
,
"
singletask_on_representatives
"
)
ssisso_km_prim_30
=
MySisso
(
sisso_exe_params
,
kmeans_prim_30
,
"
singletask_on_representatives
"
)
msisso_km_der_30
=
MySisso
(
sisso_exe_params
,
kmeans_der_30
,
"
multitask_on_all
"
)
msisso_km_der_30
=
MySisso
(
sisso_exe_params
,
kmeans_der_30
,
"
multitask_on_all
"
)
ssisso_deepaa_5
=
MySisso
(
sisso_exe_params
,
deppaa_5
,
"
singletask_on_representatives
"
)
ssisso_deepaa_5
=
MySisso
(
sisso_exe_params
,
deppaa_5
,
"
singletask_on_representatives
"
)
```
```
%% Cell type:code id: tags:
%% Cell type:code id: tags:
```
python
```
python
```
```
...
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