dev-m-mulvey Goto Github PK

ce_polarization_of_large_nanoflakes

Repository containing data for paper titled, "Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes".

chemistry

Information about the various fields within chemistry

chemreps

Implementation of various machine learning representations for molecules

gem_fit

Program to calculate GEM Hermites and multipoles with either a numerical or analytical fit from a Gaussian formatted checkpoint file.

gopy

numerical_methods_release

psi4

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

psi4cubeview

A simple cube file viewer based on pythreejs

q-gpu

qml-mooc

Lecture notebooks and coding assignments for the quantum machine learning MOOC created by Peter Wittek on EdX in the Spring 2019

qmmm_study_group

QM/MM Study Group

quantum

An easy-to-use quantum mechanics library

quantum-machine-learning

This repo is to contain material from the University of Toronto Quantum Machine Learning Course by Prof. Peter Wittek on edX

quilc

The @rigetti optimizing Quil compiler.

qvm

The @rigetti high-performance quantum virtual machine.

semiempy

Semiempirical Quantum Chemistry Methods

spectra

A header-only C++ library for large scale eigenvalue problems

stochasticschool

Materials used in a school on QMC methods