scripts_and_data.zip
scripts_and_data
ECA.ipynb
4.2 MB
ECA_comps.png
281.7 kB
ECA_importance.ipynb
16.1 MB
ECA_results_analysis.ipynb
308.8 kB
ECAdirection.png
154.9 kB
PCAvsECA.png
915.1 kB
ROIborders.npy
160 Bytes
SimVal.png
730.2 kB
data
ECAdata.json
515.7 MB
LMBTR_dict.pkl
863 Bytes
ROIborders.npy
160 Bytes
TriGly_6Å.hdf5
98.6 MB
TriGly_PW600.hdf5
46.8 MB
TriGly_RPBE.hdf5
385.3 MB
TriGly_VAC.hdf5
60.8 MB
TriGly_final.hdf5
2.3 GB
bestlmbtrparams_final.json
294 Bytes
emulator_ECA_data_final.pkl
43.3 MB
emulator_parameters_final.json
2.1 kB
emulators_final.sav
9.4 MB
experimental_data.json
6.3 kB
not_used_in_ECA_indices.npy
24.1 kB
rama8000-gly-sym.data
946.6 kB
emulator.ipynb
758.8 kB
emulator_result_final.png
747.4 kB
figure.png
1.3 MB
importance.png
901.4 kB
importance150.png
771.0 kB
linear_correlation.ipynb
956.3 kB
pca_ECAimportance.png
210.2 kB
rama_spec_diff.png
92.1 kB
readme.md
3.2 kB
score.png
109.1 kB
sim_and_exp_plot.ipynb
313.7 kB
simulation_validation.ipynb
140.1 kB