Pinned Repositories
ab5424
ab5424.github.io
agility
Repository for the Atomistic Grain Boundary and Interface Utility.
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
atomate2
atomate2 is a library of computational materials science workflows
AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
CCS
Curvature Constrained Splines
custodian
A simple, robust and flexible just-in-time job management framework in Python.
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.
pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
ab5424's Repositories
ab5424/agility
Repository for the Atomistic Grain Boundary and Interface Utility.
ab5424/ab5424
ab5424/ab5424.github.io
ab5424/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
ab5424/atomate2
atomate2 is a library of computational materials science workflows
ab5424/AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
ab5424/CCS
Curvature Constrained Splines
ab5424/custodian
A simple, robust and flexible just-in-time job management framework in Python.
ab5424/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.
ab5424/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
ab5424/pymser
A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte Carlo adsorption simulations.
ab5424/uravu
A straightforward Bayesian data fitting library