Pablo Piaggi's repositories
EnvironmentFinder
Tool for finding atomic environments in crystal structures
Crystallization-of-Silicon
Tutorial: Crystallization of silicon using enhanced sampling simulations
Crystallization-of-IceIh
Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulations
IceNucleationSeeding-SCAN-ML
Data of paper: Piaggi et al., "Homogeneous ice nucleation in an ab initio machine learning model of water", PNAS, 119, e2207294119, (2022) https://www.pnas.org/doi/full/10.1073/pnas.2207294119 or arXiv preprint arXiv:2203.01376 (2022) https://arxiv.org/abs/2203.01376
PhaseEquilibriumWaterIceSCAN
Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional
masterclass-22-12
Data for PLUMED Masterclass 22.12 - Liquid-solid chemical potential differences with the environment similarity CV
PRL-2017-PairEntropy
Input files to reproduce the results of the paper: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
PNAS-2018-Polymorphism
Input files to reproduce the paper "Predicting polymorphism in molecular crystals using orientational entropy" by Piaggi and Parrinello
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
JCP-2017-LocalPairEntropy
Data of paper: Piaggi and Parrinello, J. Chem. Phys. 147, 114112 (2017); https://doi.org/10.1063/1.4998408
mishima-melting-lines-2023
Analysis and input files to reproduce simulations of manuscript "Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point" by Piaggi, Gartner, Car, and Debenedetti
lammps
Public/backup repository of the LAMMPS MD software package
chiral-symmetry-breaking
Analysis scripts and input files to reproduce simulations of manuscript "Critical behavior in a chiral molecular model" by Piaggi, Car, Stillinger, and Debenedetti. Output files are available at https://doi.org/10.34770/aby7-r955
HistogramWithErrorbars
Construct histograms with error bars given by a confidence interval calculated from bootstrapped samples.
LAMMPS_ChiralTetramer
LAMMPS 1Feb2014 with chiral tetramer model \\ Initial code by Jonathan Zimmerman, significant modifications by Nikolai Petsev, and further improvements by Pablo Piaggi \\ See also https://github.com/npetsev/LAMMPS-tetramer
phonolammps
LAMMPS interface for phonon calculations using phonopy
plumed-nest
Draft nest