Analysis.zip
Analysis
Analysis_Entropy_from_PCF.ipynb
32.9 kB
Analysis_Hbonds.ipynb
13.0 kB
Analysis_PCF_WaterWater.ipynb
29.1 kB
Analysis_PCF_WaterWater_maxSamplingOutput.ipynb
21.8 kB
Analysis_RDF.ipynb
10.3 kB
Analysis_ThreeBodyStructure.ipynb
11.5 kB
Transport Property Analysis
Analysis_Transport_MLFF.ipynb
14.8 kB
Analysis_Transport_SPCE.ipynb
14.8 kB
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
md_tools
__init__.py
61 Bytes
analysis
__init__.py
0 Bytes
base_calculators.py
4.2 kB
diffusivity.py
3.3 kB
utils.py
1.9 kB
viscosity.py
7.7 kB
core
__init__.py
0 Bytes
base_classes.py
3.8 kB
frame.py
5.1 kB
groups.py
18.5 kB
system.py
8.4 kB
units.py
1.3 kB
io
__init__.py
0 Bytes
parsers
__init__.py
0 Bytes
registry.py
2.0 kB
topology
__init__.py
0 Bytes
pdb.py
5.3 kB
trajectory
__init__.py
0 Bytes
lammps.py
14.4 kB
vasp.py
8.9 kB
system_io.py
6.1 kB
plotting
__init__.py
0 Bytes
plotters.py
5.0 kB
structure
__init__.py
0 Bytes
modifiers.py
9.8 kB
viscosities_ein.txt
653 Bytes
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