chem-william

TOM_paper

Scripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics"

find_nodal

Find the nodal plane of a helical molecular orbital

biotsavart

Implementation of Biot-Savart law

calc_current

hpc-in-a-day

a temporary fork of softwarecarpentry/hpc-novice

AGF-phonon-transport

A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport

gradient04

4th-order accurate gradient of 3-dimensional scalar function

helix_fit

A small script to fit a helix to a set of data points

inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

kaldo

Anharmonic Lattice Dynamics

lammps

Public development project of the LAMMPS MD software package

mbh_catalyst_ga

Graph-based genetic algorithm

MILC_IT_UCPH

Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen

ModSeminario_Py

Python version of the modified Seminario method code

NanoBreakVis

Streamlit app to visualize break-junction experiments

NEP_CPU

CPU version of NEP

One-class_classification

Scripts to reproduce the results of the paper "XXX"

one_class_smbj

Scripts for the paper "Making the Most of Nothing: One-class Classification for Single-molecule Transport Studies"

openbabel-rust

openbabel bindings for Rust

qchem_utils

A collection of utility scripts for a bunch of quantum chemistry programs. Maybe it's useful for other people?

SLURM-overview

A tool to help see which jobs has been running since the last session

slurm_jd

A small program to list finished jobs on a SLURM queue system

TIES_MD

Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

xtb

Semiempirical Extended Tight-Binding Program Package