William's repositories
find_nodal
Find the nodal plane of a helical molecular orbital
biotsavart
Implementation of Biot-Savart law
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
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
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