perovskites

Python package to analyse the structural dynamics of perovskites

Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells

Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.

A Python-based Finite Difference Multi-dimensional Electro-ionic Drift Diffusion Simulator for Perovskite Solar Cells

Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

Frontiers in 2D Perovskene: Tailoring ABC3 Perovskite Structures for Next-Generation Material Applications

Drift-Diffusion-Simulations of ionic solar cells

Companion repo to "Deep learning the properties of inorganic perovskites"

Regression model package predicting the energy above hull of perovskite oxides.

A benchmark and fine-tuning study of MACE foundation models on CsPbI₃ phase stability, using zero-shot inference, phonon analysis, LoRA fine-tuning, and finite-temperature MD.

Learning new things in my free time post PhD. This is my attempt at applying ML and AI on my PhD dataset. Always a work in progress!

Tuning halide ion concentrations to optimize the performance of flexible perovskite solar cells under bending curvature. Using simulations and experimental data, the research explores how strains affect key properties like bandgap energy, charge mobility, and thermal conductivity with applications in solar cells for curved surfaces.

SMACT app for outreach

ELF anisotropy descriptor CLI and SISSO++ workflow for 2D iodide perovskites