Plotting.zip
Plotting
Analysis_Plotting.ipynb
92.2 kB
Density.csv
514 Bytes
Experiment
RDF_exp.dat
39.8 kB
Figure_Density.png
106.8 kB
Figure_EntropyKernel.pdf
80.6 kB
Figure_Entropy_Subfigures.pdf
33.4 kB
Figure_ODF_combined.pdf
26.8 kB
Figure_ODF_combined.png
475.7 kB
Figure_RDF_HH.pdf
36.6 kB
Figure_RDF_OH.pdf
38.6 kB
Figure_RDF_OO.pdf
35.3 kB
Figure_RDF_OO_marginalPCF.pdf
31.2 kB
Figure_ThreeBodyAngle.pdf
32.4 kB
Figure_Transport.pdf
42.4 kB
Figure_Transport_vertical_single_column.pdf
33.6 kB
Figure_Transport_vertical_single_column.png
351.2 kB
Figure_qFactor.pdf
28.0 kB
GraphicalAbstract_ODF.pdf
26.2 kB
GraphicalAbstract_RDF.pdf
36.0 kB
PBE
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
444 Bytes
entropy_per_trajectory_detailed.csv
6.1 kB
entropy_per_trajectory_fit_summary.csv
537 Bytes
hbonds_per_frame_optimized.csv
18.1 kB
qFactor.npy
3.0 kB
PBE-D3
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
453 Bytes
entropy_per_trajectory_detailed.csv
6.3 kB
entropy_per_trajectory_fit_summary.csv
534 Bytes
hbonds_per_frame_optimized.csv
18.0 kB
qFactor.npy
3.0 kB
PBE-TS
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
453 Bytes
entropy_per_trajectory_detailed.csv
6.3 kB
entropy_per_trajectory_fit_summary.csv
536 Bytes
hbonds_per_frame_optimized.csv
18.1 kB
qFactor.npy
3.0 kB
R2SCAN+rVV10
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
451 Bytes
entropy_per_trajectory_detailed.csv
6.6 kB
entropy_per_trajectory_fit_summary.csv
531 Bytes
hbonds_connections_per_water_optimized.npy
4.1 kB
qFactor.npy
3.0 kB
RPBE
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
457 Bytes
entropy_per_trajectory_detailed.csv
6.1 kB
entropy_per_trajectory_fit_summary.csv
531 Bytes
hbonds_per_frame_optimized.csv
17.6 kB
qFactor.npy
3.0 kB
RPBE-D3
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
454 Bytes
entropy_per_trajectory_detailed.csv
7.3 kB
entropy_per_trajectory_fit_summary.csv
531 Bytes
hbonds_per_frame_optimized.csv
18.2 kB
qFactor.npy
3.0 kB
SPCE
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
456 Bytes
entropy_per_trajectory_detailed.csv
8.2 kB
entropy_per_trajectory_fit_summary.csv
544 Bytes
hbonds_per_frame_optimized.csv
18.2 kB
qFactor.npy
3.0 kB
Transport
diffusivities_ein.txt
885 Bytes
diffusivity_PBE-D3.pdf
224.7 kB
diffusivity_PBE-TS.pdf
216.8 kB
diffusivity_PBE.pdf
218.2 kB
diffusivity_R2SCAN+rVV10.pdf
222.1 kB
diffusivity_RPBE-D3.pdf
213.7 kB
diffusivity_RPBE.pdf
213.7 kB
diffusivity_SPCE.pdf
208.6 kB
diffusivity_vdW-DF-cx.pdf
223.5 kB
viscosities_gk.txt
1.3 kB
viscosity_PBE-D3.pdf
3.0 MB
viscosity_PBE-TS.pdf
5.7 MB
viscosity_PBE.pdf
13.3 MB
viscosity_R2SCAN+rVV10.pdf
368.9 kB
viscosity_RPBE-D3.pdf
166.4 kB
viscosity_RPBE.pdf
168.3 kB
viscosity_SPCE.pdf
279.9 kB
viscosity_vdW-DF-cx.pdf
1.5 MB
hbonds_table.tex
577 Bytes
s_or_vs_s_tr_fit.pdf
20.7 kB
s_or_vs_s_tr_fit.png
116.4 kB
vdW-DF-cx
3BA.npy
3.0 kB
PCF_g_chi1.npy
272 Bytes
PCF_g_chi1_chi2.npy
2.7 kB
PCF_g_chi2.npy
272 Bytes
PCF_g_phi.npy
272 Bytes
PCF_g_phi_chi1.npy
2.7 kB
PCF_g_r.npy
928 Bytes
PCF_g_theta1.npy
272 Bytes
PCF_g_theta1_chi1.npy
2.7 kB
PCF_g_theta1_chi2.npy
2.7 kB
PCF_g_theta1_phi.npy
2.7 kB
PCF_g_theta1_theta2.npy
2.7 kB
RDF_hh.npy
4.1 kB
RDF_oh.npy
4.1 kB
RDF_oo.npy
4.1 kB
RDF_r.npy
4.1 kB
Sigma.npy
8.9 kB
entropy.csv
449 Bytes
entropy_per_trajectory_detailed.csv
7.4 kB
entropy_per_trajectory_fit_summary.csv
533 Bytes
hbonds_per_frame_optimized.csv
18.1 kB
qFactor.npy
3.0 kB