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materials project feature ranges based on conventional unit cells #114

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merged 25 commits into from
Jun 22, 2022
Merged

materials project feature ranges based on conventional unit cells #114

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d01ca45
Reduced structures to their primitive representations
hasan-sayeed Jun 19, 2022
a31f1c1
Create 2.0.1-materials-project-feature-ranges-primitive.ipynb
sgbaird Jun 19, 2022
e481692
rename str variable assignment to s
sgbaird Jun 19, 2022
1fd20bb
remove lint
sgbaird Jun 19, 2022
41220e2
Updated notebook 2.0.1
hasan-sayeed Jun 20, 2022
7770810
Update 2.0.1-materials-project-feature-ranges-primitive.ipynb
hasan-sayeed Jun 21, 2022
5d75e78
revert changes by checking out from main
sgbaird Jun 22, 2022
cd66760
Update a_hist.html
sgbaird Jun 22, 2022
3bd8167
Merge branch 'main' into feature
sgbaird Jun 22, 2022
3739a3c
move a_hist
sgbaird Jun 22, 2022
d019e4e
Create lattice_a_conventional.png
sgbaird Jun 22, 2022
c5d57fe
Merge branch 'feature' of https://github.com/sparks-baird/xtal2png in…
sgbaird Jun 22, 2022
581cbc4
linting
sgbaird Jun 22, 2022
d32cab0
add colab link and num_sites tracking
sgbaird Jun 22, 2022
ef5152d
rename primitive to conventional
sgbaird Jun 22, 2022
bd44ee4
Merge branch 'main' into feature
sgbaird Jun 22, 2022
3fbb861
Update 2.0.1-materials-project-feature-ranges-primitive.ipynb
hasan-sayeed Jun 22, 2022
9b4f82d
Merge branch 'feature' of https://github.com/sparks-baird/xtal2png in…
hasan-sayeed Jun 22, 2022
c1a6652
Update 2.0.1-materials-project-feature-ranges-conventional.ipynb
hasan-sayeed Jun 22, 2022
10afde6
forgot to add num_sites to the df
sgbaird Jun 22, 2022
eba7eab
run outputs with num_sites in df
sgbaird Jun 22, 2022
fa20cb1
linting
sgbaird Jun 22, 2022
8415f4d
Merge branch 'main' into feature
sgbaird Jun 22, 2022
938f555
update markdown cells with results
sgbaird Jun 22, 2022
9b23ee1
Merge branch 'feature' of https://github.com/sparks-baird/xtal2png in…
sgbaird Jun 22, 2022
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -57,3 +57,4 @@ xtal2png/meta.yaml
tmp/**
results/**/model-*.pt
results/**/sample-*.png
notebooks/data/external/structures.pkl
337 changes: 190 additions & 147 deletions notebooks/2.0-materials-project-feature-ranges.ipynb
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