luigibonati
Researcher Atomistic Simulations, IIT, Genoa, Italy >> Machine learning for enhanced sampling simulations <<
Italian Institute of Technology (IIT)Genoa, Italy
Pinned Repositories
academic-cv
data-driven-CVs
Supporting material for the paper "Data driven collective variables for enhanced sampling"
DEAL
Perego S. and Bonati L., "Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling", npj Computational Materials 10, 291 (2024)
deep-learning-slow-modes
Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
deep-ves-data
Supporting data for the DEEP-VES paper
fessa-color-palette
masterclass-plumed
md-stateinterpreter
mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
plumed2
Development version of plumed 2
luigibonati's Repositories
luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
luigibonati/deep-learning-slow-modes
Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
luigibonati/data-driven-CVs
Supporting material for the paper "Data driven collective variables for enhanced sampling"
luigibonati/masterclass-plumed
luigibonati/DEAL
Perego S. and Bonati L., "Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling", npj Computational Materials 10, 291 (2024)
luigibonati/md-stateinterpreter
luigibonati/fessa-color-palette
luigibonati/deep-ves-data
Supporting data for the DEEP-VES paper
luigibonati/academic-cv
luigibonati/ase
Atomic Simulation Environment: A Python library for working with atoms
luigibonati/resume
luigibonati/conda
Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
luigibonati/lammps
Public development project of the LAMMPS MD software package
luigibonati/luigibonati.github.io
luigibonati/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
luigibonati/plumed2
Development version of plumed 2
luigibonati/plumed2-devel
Development version of PLUMED2 plugin for enhanced sampling simulations, synced with https://github.com/plumed/plumed2
luigibonati/flare
An open-source Python package for creating fast and accurate interatomic potentials.
luigibonati/gromacs-plumed-docker
luigibonati/jupyter-cluster
luigibonati/mlcvs-redirect
Dummy repository to redirect mlcvs to mlcolvar
luigibonati/MLSummerSchoolVienna2022
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
luigibonati/opes
Rethinking Metadynamics: From Bias Potentials to Probability Distributions
luigibonati/vienna-exercises
Hands-on session on Free energies and enhanced sampling - ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"