chem-william

Pinned Repositories

AGF-phonon-transport
A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport
Language:MATLAB0 0 00
biotsavart
Implementation of Biot-Savart law
Language:Rust1 0 00
calc_current
Language:Python1 0 01
find_nodal
Find the nodal plane of a helical molecular orbital
Language:Python2 1 00
gradient04
4th-order accurate gradient of 3-dimensional scalar function
Language:Rust0 0 00
helix_fit
A small script to fit a helix to a set of data points
Language:Python0 1 00
hpc-in-a-day
a temporary fork of softwarecarpentry/hpc-novice
Language:Python1 0 01
inelastica
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Language:Python0 0 00
kaldo
Anharmonic Lattice Dynamics
Language:Python0 0 00
TOM_paper
Scripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics"
Language:Jupyter Notebook3 1 03

chem-william's Repositories

chem-william/TOM_paper
Scripts for the paper "Trusting our Machines: Validating Machine Learning Models in Molecular Electronics"
Language:Jupyter Notebook3 1 03
chem-william/find_nodal
Find the nodal plane of a helical molecular orbital
Language:Python2 1 00
chem-william/biotsavart
Implementation of Biot-Savart law
Language:Rust1 0 00
chem-william/calc_current
Language:Python1 0 01
chem-william/hpc-in-a-day
a temporary fork of softwarecarpentry/hpc-novice
Language:Python1 0 01
chem-william/AGF-phonon-transport
A 200-line Matlab implementation of the Atomistic Green's function (AGF) method for phonon transport
Language:MATLAB0 0 00
chem-william/gradient04
4th-order accurate gradient of 3-dimensional scalar function
Language:Rust0 0 00
chem-william/helix_fit
A small script to fit a helix to a set of data points
Language:Python0 1 00
chem-william/inelastica
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Language:Python0 0 00
chem-william/kaldo
Anharmonic Lattice Dynamics
Language:Python0 0 00
chem-william/lammps
Public development project of the LAMMPS MD software package
Language:C++0 0
chem-william/mbh_catalyst_ga
Graph-based genetic algorithm
Language:Python
chem-william/MILC_IT_UCPH
Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen
Language:Jupyter Notebook0 0
chem-william/ModSeminario_Py
Python version of the modified Seminario method code
Language:Python0 0
chem-william/NanoBreakVis
Streamlit app to visualize break-junction experiments
Language:Python1 0
chem-william/NEP_CPU
CPU version of NEP
Language:C++0 0
chem-william/One-class_classification
Scripts to reproduce the results of the paper "XXX"
1 0
chem-william/one_class_smbj
Scripts for the paper "Making the Most of Nothing: One-class Classification for Single-molecule Transport Studies"
Language:Jupyter Notebook1 0
chem-william/openbabel-rust
openbabel bindings for Rust
Language:C++0 0
chem-william/qchem_utils
A collection of utility scripts for a bunch of quantum chemistry programs. Maybe it's useful for other people?
Language:Python1 0
chem-william/SLURM-overview
A tool to help see which jobs has been running since the last session
Language:Python1 0
chem-william/slurm_jd
A small program to list finished jobs on a SLURM queue system
Language:Rust1 0
chem-william/TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
chem-william/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran