luigibonati

academic-cv

ase

Atomic Simulation Environment: A Python library for working with atoms

data-driven-CVs

Supporting material for the paper "Data driven collective variables for enhanced sampling"

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/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/md-stateinterpreter

luigibonati/fessa-color-palette

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/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"