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r2stanton's Projects

ase icon ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

gpaw-tools icon gpaw-tools

gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations.

htes icon htes

Placeholder repository of tools useful for high-throughput electronic structure input generation, output parsing, and data refinement.

neovim_dotfiles icon neovim_dotfiles

Basic, HPC friendly neovim setup with what I consider to be the 'essentials' and not much more.

pyrovskite icon pyrovskite

A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.

pyseqm icon pyseqm

an interface to semi-empirical quantum chemistry methods implemented with pytorch

raspa2 icon raspa2

NO LONGER UPDATED. Use the official repository.

rmsd icon rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

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