New atomipy online molecular builder for inorganic/geochemical based systems

I have created a simple React flow online server running the atomipy package (Atomistic Topology Operations in MATLAB - but In Python) at www.atomipy.io, which can be used for building and analyzing in particular inorganic/geochemical molecular systems, and writing topology (.itp | .psf | .data) files for the MINFF and CLAYFF forcefields.

Upload a .xyz|.gro|.pdb|.cif file or start with the preset mineral/oxide/hydroxide unit cells, then build, ionize, solvate your system by adding and connecting nodes graphically, and download the resultings structure and topology files, as well as the corresponding Python and Jupyter scripts that would run the same workflow with the standalone atomipy Python library.

Link: github.com/mholmboe/atomipy and www.atomipy.io

Contact person:Michael Holmboe michael.holmboe@umu.se

How the work has been tested/reviewed: The atomipy package has been tested against the atom MATLAB toolbox for over 30 minerals (from github.com/mholmboe/minff), in terms of charge and atomtype assignment. The node based frontend might still have one or two bugs though, so please report bugs.