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parsifal

Parsifal is a tool to assist researchers to perform Systematic Literature Reviews

phas1240_practical_skills_computing

Python Code for First Year BSc Physics with Medical Physics - Physics simulations and calculations

phoebe

A high-performance framework for solving phonon and electron Boltzmann equations

phonondos_e3nn

Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"

phys5020_intro_to_itk

PHYS5020 for the Masters of Medical Physics @ The University of Sydney

predict_tc

Predict the Critical Temperature of a Superconductor

predict_tc_superconductors

Predicting the critical temperature of superconductors

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pumml

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

pymatflow

providing automated workflow for materials simulation like electronic structure, md, fem.

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.

pymatviz

A toolkit for visualizations in materials informatics.

pyqmagen

A method which combines quantum many-body calculation and unbiased optimizers to automatically learn effective Hamiltonians for quantum magnets

python_introduction

Introduction to Python, originally created for MDA medical physics students

pytopomat

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

qe-doc

Docs and examples for Quantum-Espresso

qe-scripts

Scripts for several tasks in Computational Materials Science

qecalc

QECalc quantum-espresso python interface

qetutorials

Tutorials for Quantum Espresso

qmsolve

⚛️ A module for solving and visualizing the Schrödinger equation.

quantum-espresso-tutorial-2019-projects

quantum-lattice

User-friendly open-source software to design and solve tight-binding models, addressing electronic properties, topology, interactions, non-collinear magnetism, and unconventional superconductivity, among others.

radioactivedecay

A Python package for radioactive decay modelling that supports 1252 radionuclides, decay chains, branching, and metastable states.

radonemanation

Tools to analyse Radon-222 emanation

radonni

This a python program to visualise and process radon distribution in the Northern Ireland, in connection to the bedrock geology and topography.

radon_simulation

rhpapp

Xu Group's Compositional Drift App but high throughput - for bulk simulation and generation of simulated polymer sequence datasets.

robocrystallographer

Automatic generation of crystal structure descriptions.