Seán Kavanagh's repositories
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
TrapLimitedConversion
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
shakenbreak-feedstock
A conda-smithy repository for shakenbreak.
doped-feedstock
A conda-smithy repository for doped.
matgl
Graph deep learning library for materials
sumo
Heavyweight plotting tools for ab initio calculations
ModeMap
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
pymatgen-analysis-defects
Defect analysis modules for pymatgen
kavanase.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
kavanase
GitHub profile README
api
New API client for the Materials Project
CentroidShiftPredictor
Predict relative permittivity and centroid shift for inorganic materials
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
VTAnDeM
Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.
nbsphinx
:ledger: Sphinx source parser for Jupyter notebooks
mctools
Quick tools for materials chemistry
py-sc-fermi
Python implementation of SC-Fermi
tetrados
generate a tetrahedron density of states from a band structure
VASP-ScriptsnStuff
Some VASP processing and convergence-testing shell scripts.
VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
qstat_enhanced
Formatted qstat output to show relevant job properties, for faster & clearer HPC job management
aiida-vasp
A plugin to AiiDA for running simulations with VASP
ThermoPlotter
A simple tool for making plotting scripts for thermoelectrics codes used in computational materials science.