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chemistryfeaturization.jl

Unified graph building and featurizing for Weave.jl, AtomicGraphNets.jl, and (maybe soon) more!

chemlab

A graphical interface for easily and efficiently visualizing molecules in 3D

cmm.jl

A reference implementation of the Completely Multipolar Model of Intermolecular Forces | https://arxiv.org/abs/2406.15944

dmc

An implementation of Diffusion Monte Carlo (DMC). Can do both discrete- and continuous-weighted DMC simulations.

dotfiles

foundation

Home Base

implot

Immediate Mode Plotting

makie.jl

High level plotting on the GPU.

mbe_toolkit

molecularpotentials

Implementations of several molecular potentials. Presently, these are potentials I personally use. They all fulfill the AbstractPotential interface and operate on an AbstractMolecule type.

nwchemgen

This package essentially provides an interface to generate input files for the NWChem electronic structure package. It also allows for parsing of certain features of the output file into a suitable Julia object. The package aims to be a reasonable solution for launching and then parsing the output of many small calculations. However, it works perfectly fine for generating an input file for a single calculation.

onedrive

#1 Free OneDrive Client for Linux

parameter_dynamics

An exploration of the possibility of mapping between two potential energy surfaces by treating certain parameters as dynamic.

pymd

rdf

Calculate the radial distribution function from Cartesian coordinates of a molecular trajectory.

rlimgui

A Raylib integration with DearImGui

rpbr

Physically based rendering (PBR) for raylib

uwthesis

Class file for University of Washington thesis formatting with LaTeX.

wally

Repository for my development in julia related to research. Some of the tools will likely be factored into a public package at some point.

water_cluster_database

All structures within 5 kcal/mol of the lowest energy structure of that size taken from the water cluster database, sites.uw.edu/wdbase

water_cluster_db_visualization

Various visualizations of some data from the water cluster database at sites.uw.edu/wdbase

water_model_paper