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Andrew McMahon's Projects

awesome-python icon awesome-python

A curated list of awesome Python frameworks, libraries, software and resources

csharp icon csharp

csharp machine learning playground

ewaldsummation icon ewaldsummation

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

fsharp icon fsharp

My playground for F# scripts and apps.

houseprices icon houseprices

Machine learning predictions of house prices using UK land registry data.

hypercarlo icon hypercarlo

HyPerCarlo is a Monte Carlo lattice simulator for Hybrid Perovskites. This was inspired by Jarvist Frost's StarryNight code: http://pubs.acs.org/doi/abs/10.1021/nl500390f, "Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells". Nano Lett., 2014, 14 (5), pp 2584–2590. However, I wanted to write my own lattice simulator with nice classes etc. The main reason I wanted to do this was to make a nice, clean code that I could use for a wide variety of models extending beyond hybrid perovskites. I.e anything with a lattice-Hamiltonian. I also want to eventually let users specify their own lattice Hamiltonians in input files, however in initial stages these will be hard-coded in. Note: I want this model to treat longer range interactions in a more rigorous manner so I will need to use an algorithm along the lines of http://csml.northwestern.edu/resources/Preprints/mclr.pdf. Andrew P. McMahon, Theory and Simulation of Materials, Imperial College London. Code was begun on 25/1/2016

kaggle-santander-value icon kaggle-santander-value

Kaggle santander value competition - https://www.kaggle.com/c/santander-value-prediction-challenge#description

kmclib icon kmclib

A kinetic Monte Carlo Python/C++ library.

mlewp2-ray icon mlewp2-ray

Ray code snippets for the 2nd edition of the ML Engineering with Python book.

phd_scripts icon phd_scripts

Short python script to read in a molecular structure and calculate the three principal moments of intertia of the molecule. This is useful for thermodynamic calculations.

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