hghcomphys
I'm an ML & HPC researcher at VITO with a passionate about applying deep learning models to molecular simulations.
VITOAntwerp, Belgium
Pinned Repositories
atl
A basic Python utility designed to simplify the process of conducting molecular simulations by input preparation and output analysis.
docker-spawner
This repo shows how to set up a fully containerized jupyterhub service with GPU access.
files-h2o-hbn-nnp
Script files for my paper: "Insights into water permeation through hBN nanoapillaries by ab initio machine learning molecular dynamics simulations"
fmd
Free Molecular Dynamics – a classical molecular dynamics library
graphene-nnp
Interatomic potential development for the monolayer graphene using high-dimensional neutral network.
nnp
An experimental C++ implementation of high-dminesional neural network potential (HDNNP) for molecular dynamics simulations.
pantea
A Python package for developing machine learning interatomic potentials, based on JAX.
raspi-hpc-cluster
A repo for setting up a test but scalable HPC cluster using Raspberry Pi.
simulational-physics
A collection of simulations in computational physics and in particular molecular dynamics.
weather-monitor-module
This repo shows how to build a wireless weather monitor module using ESP32 microcontroller.
hghcomphys's Repositories
hghcomphys/pantea
A Python package for developing machine learning interatomic potentials, based on JAX.
hghcomphys/nnp
An experimental C++ implementation of high-dminesional neural network potential (HDNNP) for molecular dynamics simulations.
hghcomphys/raspi-hpc-cluster
A repo for setting up a test but scalable HPC cluster using Raspberry Pi.
hghcomphys/simulational-physics
A collection of simulations in computational physics and in particular molecular dynamics.
hghcomphys/fmd
Free Molecular Dynamics – a classical molecular dynamics library
hghcomphys/graphene-nnp
Interatomic potential development for the monolayer graphene using high-dimensional neutral network.
hghcomphys/weather-monitor-module
This repo shows how to build a wireless weather monitor module using ESP32 microcontroller.
hghcomphys/atl
A basic Python utility designed to simplify the process of conducting molecular simulations by input preparation and output analysis.
hghcomphys/docker-spawner
This repo shows how to set up a fully containerized jupyterhub service with GPU access.
hghcomphys/files-h2o-hbn-nnp
Script files for my paper: "Insights into water permeation through hBN nanoapillaries by ab initio machine learning molecular dynamics simulations"
hghcomphys/hghcomphys.github.io
A repo for my personal blog (no longer active).
hghcomphys/ljmd-c
Lennard-Jones MD code in C for teaching purposes
hghcomphys/md-julia
A simple Lennard-Jones molecular dynamics simulation code in Julia.
hghcomphys/miniMD
MiniMD Molecular Dynamics Mini-App
hghcomphys/ml-deap
Few experiments on Emotion Analysis (DEAP) dataset.
hghcomphys/n2p2
n2p2 - A Neural Network Potential Package
hghcomphys/OpenNN
OpenNN - Open Neural Networks Library
hghcomphys/pynnp
A collection of Python scripts dedicated to the development and validation of neural network potentials (NNP).
hghcomphys/remote-alarm-system
This is an experimental implementation of a home alarm system utilizing an ESP32 microcontroller.
hghcomphys/water-nnp
Interatomic potential development for bulk liquid water using high-dimensional neutral network.