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

Post-processing and sanity checks for VASP, written as tutorials: vacuum-referenced band alignment, LOCPOT profiles, run diagnostics, selective dynamics, whole-molecule slabs, hybrid-SCF rescue.

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

Molecular-orientation-aware NEB starting structures for MAPbI3: interpolates molecular centers and angles with initial internal geometry, then combines the Pb-I framework.

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.

Python pipeline extracting Pb–I bond lengths and Pb–I–Pb/I–Pb–I angles from VASP CONTCAR files for 2D Ruddlesden-Popper perovskite structures

Hybrid quantum graph neural network predicting the formation energy of ABO3 perovskites, compared with a classical GNN and XGBoost (re-implementation of arXiv:2405.05205)

Predicting perovskite crystal systems from elemental properties using machine learning, with reproducible pipelines, model comparison, and SHAP analysis.

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!

SMACT app for outreach

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

KNbO3 core-shell dislocation simulations in LAMMPS: adapting Type A–E geometries from SrTiO3 research. Contributions welcome in model validation, crystallography and reproducible workflows.

POLARIS FastAPI backend: LLM research agents (hypothesis, analysis, ML, curve fitting, literature), experiment watcher, MCP orchestrator, and phase-mapper pipeline.