Seán Kavanagh

VASP Convergence Testing (for Energy & Dielectric Constants)

A conda-smithy repository for shakenbreak.

LES extension package for NequIP

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

An evaluation framework for machine learning models simulating high-throughput materials discovery.

NequIP is a code for building E(3)-equivariant interatomic potentials

Integrate the Time-Dependent Self-Consistent Harmonic Approximation equation of motion.

No description provided.

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

Heavyweight plotting tools for ab initio calculations

Defect analysis modules for pymatgen

Python implementation of SC-Fermi

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

No description provided.

a python class for dealing with VASP WAVECAR.

Some VASP processing and convergence-testing shell scripts.

Implementation for computing nonradiative recombination rates in semiconductors

Automatic generation of crystal structure descriptions.

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

A conda-smithy repository for doped.

Graph deep learning library for materials

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

New API client for the Materials Project

No description provided.

No description provided.

Backup of Shell Config Files

High-quality PDF versions of my conference research posters

Predict relative permittivity and centroid shift for inorganic materials