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ac-bo-hackathon

Efficient Protein Mutagenisis using Bayesian Optimization

ac-bo-hackathon.github.io

almo-strong

manuscript

arpackmac

A set of Julia modules to diagonalise TB Hamiltonians for very large MAC fragments.

arpackmac_analysis

Analysis scripts of results from `ArpackMAC` calculations

cool_nmr

cp2k

Quantum chemistry and solid state physics software package

crystal

Python framework capable of prediciting the electron powder diffraction pattern of any crystal structure. This software can take into account the asymmetries in electron density for the atoms in the specified unit cell.

gym

A toolkit for developing and comparing reinforcement learning algorithms.

hopping_master_equation

Some Julia code to simulate charge hopping using the master equation approach (transplanted from my `percolate_mac` repo).

hyperuniformity

Scripts and modules to study hyperuniformity (mainly through density fluctuations)

mo_dynamics

Suite of scripts to track how certain molecular orbital attributes evolve during a molecular dynamics simulation of MAC.

molecular_conductance

Python scripts modelling conductance through MAC using Landauer-Buttiker

percolate_mac

Code whose aime is to derive MAC's electronic transport properties using percolation theory

pyscf

Python module for quantum chemistry

qcnico

Set of functions to process quantum chemical dta and to read from QCFFPI output files.

spin_boson_2lvl_current

Parameter scan of the toy model describing a vibrating molecular junction described in https://doi.org/10.1039/C2CP40851A

texture-ued

Python tools to produce pole figures and predict the electron diffraction of textured polycrystalline samples

tio2_nnp