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data-monolayer-confined-water-phase-diagram

Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.

data_molecular_fluctuations

Structures, and scripts to reproduce the results of https://arxiv.org/abs/2102.13598

epfl_thesis_template

Unofficial template for the PhD thesis at EPFL maintained by PolyDoc

fine-tuning-mlps-ice-polymorphs

Repository containing data and code for finetuned models for ice polymorphs

i-pi

i-PI: a universal force engine

lammps

Public development project of the LAMMPS MD software package

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mbx-pythonic

DO NOT CLONE. Currently under development. This code will be able to calculate the energy of a set of systems composed by molecules, each molecule composed by monomers.

metafesextract

mit-phd-thesis

MIT Ph.D. Thesis in LaTeX

ml-quantum-vibrational-spectroscopy

Dipole and polarizability models developed using the approach Kapil, V., Kovács, D. P., Csányi, G., & Michaelides, A. (2023). First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects. Faraday Discussions, 10.1039.D3FD00113J. https://doi.org/10.1039/D3FD00113J

mlp-tutorial

n2p2

n2p2 - A Neural Network Potential Package

phoneye

Tracks a red object using a phone.

pigs-dynamics-methodology

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI

piqm2023-tutorial

Tutorials for the PIQM-2023 Advanced School

piqm2023-tutorial-free-energy

quantum-mobile

Scripts to set up the Quantum Mobile Virtual Machine

spyss

Stochastic Pythonic Structure Search (SPySS)

tool-cabinet

A collection of useful scripts

toycode

toyscp

a 1D SCP code

unwind

Given the parameters of a Generalized Langevin Equation and the vibrational density of states predicts the velocity-velocity autcorrelation obtained by the dynamics. Conversely, given the velocity-velocity autocorrelation function removes the disturbance affected by the thermostat and returns the underlying vibrational density of states.

venkatkapil24.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics