MD.zip
MD
LICENSE.txt
1.2 kB
README.md
3.6 kB
REQUIREMENTS.txt
47 Bytes
figure_source
.ipynb_checkpoints
Plot_3BodyAngle-checkpoint.ipynb
7.0 kB
Plot_Dipole_Density_SFG-checkpoint.ipynb
40.2 kB
Plot_PCF2D_WaterWater-checkpoint.ipynb
12.1 kB
Plot_PCF_IonWater-checkpoint.ipynb
28.1 kB
Plot_RDF-checkpoint.ipynb
14.9 kB
Plot_sigma_IonWaterWater-checkpoint.ipynb
6.2 kB
3BodyAngle
3BA_Ca_bulk.dat
2.0 kB
3BA_Ca_interface.dat
2.0 kB
3BA_Cs_bulk.dat
2.0 kB
3BA_Cs_interface.dat
2.0 kB
3BA_Li_bulk.dat
2.0 kB
3BA_Li_interface.dat
2.0 kB
Dipole_Density_SFG
Ca_Profile_Alpha_water.dat
3.7 kB
Ca_Profile_Alpha_water.npy
1.3 kB
Ca_Profile_CosAlpha_water.dat
3.7 kB
Ca_Profile_CosAlpha_water.npy
1.3 kB
Ca_Profile_NrDensity_anion.dat
3.8 kB
Ca_Profile_NrDensity_anion.npy
1.3 kB
Ca_Profile_NrDensity_cation.dat
3.8 kB
Ca_Profile_NrDensity_cation.npy
1.3 kB
Ca_Profile_NrDensity_water.dat
3.8 kB
Ca_Profile_NrDensity_water.npy
1.3 kB
Ca_Profile_x.dat
3.8 kB
Ca_Profile_x.npy
1.3 kB
Ca_Profile_x_coarse.dat
3.8 kB
Ca_Profile_x_coarse.npy
728 Bytes
Cs_Profile_Alpha_water.dat
3.7 kB
Cs_Profile_Alpha_water.npy
1.3 kB
Cs_Profile_CosAlpha_water.dat
3.7 kB
Cs_Profile_CosAlpha_water.npy
1.3 kB
Cs_Profile_NrDensity_anion.dat
3.8 kB
Cs_Profile_NrDensity_anion.npy
1.3 kB
Cs_Profile_NrDensity_cation.dat
3.8 kB
Cs_Profile_NrDensity_cation.npy
1.3 kB
Cs_Profile_NrDensity_water.dat
3.8 kB
Cs_Profile_NrDensity_water.npy
1.3 kB
Cs_Profile_x.dat
3.8 kB
Cs_Profile_x.npy
1.3 kB
Cs_Profile_x_coarse.dat
3.8 kB
Cs_Profile_x_coarse.npy
728 Bytes
Li_Profile_Alpha_water.dat
3.7 kB
Li_Profile_Alpha_water.npy
1.3 kB
Li_Profile_CosAlpha_water.dat
3.7 kB
Li_Profile_CosAlpha_water.npy
1.3 kB
Li_Profile_NrDensity_anion.dat
3.8 kB
Li_Profile_NrDensity_anion.npy
1.3 kB
Li_Profile_NrDensity_cation.dat
3.8 kB
Li_Profile_NrDensity_cation.npy
1.3 kB
Li_Profile_NrDensity_water.dat
3.8 kB
Li_Profile_NrDensity_water.npy
1.3 kB
Li_Profile_x.dat
3.8 kB
Li_Profile_x.npy
1.3 kB
PCF2D_WaterWater
Bulk_PCF_g_chi1_chi2.dat
8.1 kB
Bulk_PCF_g_phi_chi1.dat
8.1 kB
Bulk_PCF_g_theta1_chi1.dat
8.1 kB
Bulk_PCF_g_theta1_chi2.dat
8.1 kB
Bulk_PCF_g_theta1_phi.dat
8.1 kB
Bulk_PCF_g_theta1_theta2.dat
8.1 kB
Bulk_PCF_x_omega.dat
450 Bytes
Ca_interface_PCF_g_chi1_chi2.dat
8.1 kB
Ca_interface_PCF_g_phi_chi1.dat
8.1 kB
Ca_interface_PCF_g_theta1_chi1.dat
8.1 kB
Ca_interface_PCF_g_theta1_chi2.dat
8.1 kB
Ca_interface_PCF_g_theta1_phi.dat
8.1 kB
Ca_interface_PCF_g_theta1_theta2.dat
8.1 kB
Ca_interface_PCF_x_omega.dat
450 Bytes
Cs_interface_PCF_g_chi1_chi2.dat
8.1 kB
Cs_interface_PCF_g_phi_chi1.dat
8.1 kB
Cs_interface_PCF_g_theta1_chi1.dat
8.1 kB
Cs_interface_PCF_g_theta1_chi2.dat
8.1 kB
Cs_interface_PCF_g_theta1_phi.dat
8.1 kB
Cs_interface_PCF_g_theta1_theta2.dat
8.1 kB
Cs_interface_PCF_x_omega.dat
450 Bytes
Li_interface_PCF_g_chi1_chi2.dat
8.1 kB
Li_interface_PCF_g_phi_chi1.dat
8.1 kB
Li_interface_PCF_g_theta1_chi1.dat
8.1 kB
Li_interface_PCF_g_theta1_chi2.dat
8.1 kB
Li_interface_PCF_g_theta1_phi.dat
8.1 kB
Li_interface_PCF_g_theta1_theta2.dat
8.1 kB
Li_interface_PCF_x_omega.dat
450 Bytes
PCF_IonWater_Ca_bulk
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
PCF_IonWater_Ca_interface
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
PCF_IonWater_Cs_bulk
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
PCF_IonWater_Cs_interface
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
PCF_IonWater_Li_bulk
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
PCF_IonWater_Li_interface
S_or.npy
528 Bytes
g_chi.npy
272 Bytes
g_r.npy
528 Bytes
g_theta.npy
272 Bytes
x_chi.npy
272 Bytes
x_r.npy
528 Bytes
x_theta.npy
272 Bytes
Plot_3BodyAngle.ipynb
7.0 kB
Plot_Dipole_Density_SFG.ipynb
40.2 kB
Plot_PCF2D_WaterWater.ipynb
12.1 kB
Plot_PCF_IonWater.ipynb
28.1 kB
Plot_RDF.ipynb
14.9 kB
Plot_sigma_IonWaterWater.ipynb
6.2 kB
RDF
RDF_Ca_wO_wO_bulk.npy
528 Bytes
RDF_Ca_wO_wO_interface.npy
528 Bytes
RDF_Ca_xCa_wO_bulk.npy
528 Bytes
RDF_Ca_xCa_wO_interface.npy
528 Bytes
RDF_Cs_wO_wO_bulk.npy
528 Bytes
RDF_Cs_wO_wO_interface.npy
528 Bytes
RDF_Cs_xCa_wO_bulk.npy
528 Bytes
RDF_Cs_xCa_wO_interface.npy
528 Bytes
RDF_Li_wO_wO_bulk.npy
528 Bytes
RDF_Li_wO_wO_interface.npy
528 Bytes
RDF_Li_xCa_wO_bulk.npy
528 Bytes
RDF_Li_xCa_wO_interface.npy
528 Bytes
sigma
sigma_Ca_bulk_fit.npy
5.1 kB
sigma_Ca_interface_fit.npy
5.1 kB
sigma_Cs_bulk_fit.npy
5.1 kB
sigma_Cs_interface_fit.npy
5.1 kB
sigma_Li_bulk_fit.npy
5.1 kB
sigma_Li_interface_fit.npy
5.1 kB
raw
ca
Simulation.in
5.6 kB
forcefield.data
2.3 kB
system.data
1.0 MB
cs
Simulation.in
6.8 kB
forcefield.data
2.3 kB
system.data
988.0 kB
li
Simulation.in
5.6 kB
forcefield.data
2.3 kB
system.data
1.0 MB