ahardiag Goto Github PK
Name: Arthur Hardiagon
Type: User
Company: CNRS
Bio: Post-doc researcher at IRCP Chimie ParisTech (France)
Location: 11, rue Pierre et Marie Curie
Arthur Hardiagon's Projects
ahardiag.github.io
aiida-raspa-eqeq
A prototypal package to test a screening study on a MOF database using a state-of-the-art calculation : Equilibration of Charges.
betsi-gui
BET Surface Identification - a program that fully implements the rouquerol criteria
cluster-tools-md
Command-line analysis routines of Molecular Dynamics data with aggregating molecules.
eqeq
Charge equilibration method for crystal structures
multi-toolbox
A personal list of tools and scripts for research purposes
perm-md-count
A python script using MDAnalysis and Numpy that computes the permeation of water molecules through a bilayer membranes in a Molecular Dynamics simulation.
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