Repositories list

• Water_pKw

  Public
  Fortran

  •3•1•2•0•Updated May 8, 2025May 8, 2025

• CSI-hacks-and-tricks

  Public
  This repository contains information for compiling and running software connected to the CSI project

  Shell

  •2•5•0•0•Updated Feb 17, 2025Feb 17, 2025

• mica-water

  Public
  0•0•0•0•Updated Dec 2, 2024Dec 2, 2024

• workshop-june-2024

  Public
  Deep Modeling for Molecular Simulation 2024, four-day in-person workshop, June 25-28, 2024

  Forth

  •16•6•0•0•Updated Aug 12, 2024Aug 12, 2024

• workshop-july-2023

  Public
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023

  Jupyter Notebook

  •16•23•0•0•Updated Jul 14, 2023Jul 14, 2023

• amor-TiO2-water

  Public
  Data and NN models for simulating amorphous TiO2 - water interfaces

  0•0•0•0•Updated May 4, 2023May 4, 2023

• TiO2-Water

  Public
  This repo contains the training data used to train a Deep Neural Network Potential for the TiO2-Water interface

  Fortran

  •5•7•0•0•Updated Dec 10, 2022Dec 10, 2022

• data-water-ice-1bar

  Public
  Data to train a DP model suitable to simulate water and ice Ih at 1 bar

  Shell

  •0•2•0•0•Updated Nov 16, 2022Nov 16, 2022

• deepmd-kit

  Public
  A deep learning package for many-body potential energy representation and molecular dynamics

  C++

  •

  GNU Lesser General Public License v3.0

  •594•1•0•0•Updated Aug 15, 2022Aug 15, 2022

• workshop-july-2022

  Public
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022

  Jupyter Notebook

  •17•53•2•0•Updated Jul 21, 2022Jul 21, 2022

• Rutile-TiO-110-water

  Public
  0•3•0•0•Updated Jul 18, 2022Jul 18, 2022

• workshop-july-2020

  Public
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020

  Shell

  •9•22•0•0•Updated Jul 11, 2020Jul 11, 2020