r2stanton

Computational Materials Science | Contact: robertmstanton@proton.me

Pinned Repositories

ase
Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase
Language:Python00
Cyber_Training_Workshop_2021
Language:Jupyter Notebook00
gpaw-tools
gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations.
Language:Python00
htes
Placeholder repository of tools useful for high-throughput electronic structure input generation, output parsing, and data refinement.
Language:Python0 1 00
MIWCode
Language:Jupyter Notebook1 2 01
neovim_dotfiles
Basic, HPC friendly neovim setup with what I consider to be the 'essentials' and not much more.
Language:Lua0 1 00
nodevectors
Fastest network node embeddings in the west
Language:Python00
pyrovskite
A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
Language:Python203
PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
Language:Python00
RASPA2
NO LONGER UPDATED. Use the official repository.
Language:C00

r2stanton/pyrovskite
A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
Language:Python203
r2stanton/MIWCode
Language:Jupyter Notebook1 2 01
r2stanton/ase
Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase
Language:Python00
r2stanton/Cyber_Training_Workshop_2021
Language:Jupyter Notebook00
r2stanton/gpaw-tools
gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations.
Language:Python00
r2stanton/htes
Placeholder repository of tools useful for high-throughput electronic structure input generation, output parsing, and data refinement.
Language:Python0 1 00
r2stanton/neovim_dotfiles
Basic, HPC friendly neovim setup with what I consider to be the 'essentials' and not much more.
Language:Lua0 1 00
r2stanton/nodevectors
Fastest network node embeddings in the west
Language:Python00
r2stanton/PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
Language:Python00
r2stanton/RASPA2
NO LONGER UPDATED. Use the official repository.
Language:C00
r2stanton/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Language:Python0 0
r2stanton/temporary
Language:C++
r2stanton/Tutorials_Libra
Tutorials showcasing various capabilities of Libra