charnley

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

dotfiles.x

Dotfiles for desktop enviroment (mostly i3wm)

qml-tutorial-forces

Tutorial for training on atomistic forces and running molecular dynamics

chemhelp

Interface between Quantum Chemistry programs and RDKit

dotfiles

My enviromental dotfiles

xyz2mol

Converts and xyz file to an RDKit mol object

blog

Content from computerandchemistry.blogspot.com

matplotlib-views

Views for various common matplotlib plots

protonation-learning

qml-md

QML interface for doing MD in VR

regiosqm

Implementation of RegioSQM (Python & Svelte Application)

bayes-mndo

Bayesian inference for parameter optimization in semiempirical QM

calcit

code to calculate things with

carbon-svelte-app

charnley

debian-cluster-configuration

Configuration files for a Debian computational cluster

inertia

Get inertia from molecule databases

LAP-solvers

Benchmarking Linear Assignment Problem Solvers

MonkeyType

A Python library that generates static type annotations by collecting runtime types

my-nvimrc

My Neovim configurations

nn-timesheet

no-place-like-tilde

Small setup for getting overview over apartment situation

py-ml-env

Setup a CUDA enable node for pytorch etc

qml

QML: Quantum Machine Learning

sqlite-hpc-test

Testing Python workers on HPC to sqlite backend

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

SuperResolution

Pytorch Implemenation of a SRGAN with regularization loss to stabilize GAN training. Work presented at the Japanese conference MIRU.

UGM_2021

Materials from the (virtual) 2021 RDKit UGM

various_dockerfiles

zigbee2mqtt.io

📘 Zigbee2mqtt documentation