CSI

Chemistry in Solution and at Interfaces - Computational Chemical Science Center

Pinned Repositories

amor-TiO2-water
Data and NN models for simulating amorphous TiO2 - water interfaces
00
CSI-hacks-and-tricks
This repository contains information for compiling and running software connected to the CSI project
Language:Shell5 7 02
data-water-ice-1bar
Data to train a DP model suitable to simulate water and ice Ih at 1 bar
Language:Shell10
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
Language:C++0 1 00
Rutile-TiO-110-water
2 2 00
TiO2-Water
This repo contains the training data used to train a Deep Neural Network Potential for the TiO2-Water interface
Language:Fortran53
workshop-july-2020
Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
Language:Shell23 5 010
workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
Language:Jupyter Notebook48 4 616
workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
Language:Jupyter Notebook15 4 014
workshop-june-2024
Deep Modeling for Molecular Simulation 2024, four-day in-person workshop, June 25-28, 2024
Language:Forth5 0 00

CSIprinceton/workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
Language:Jupyter Notebook48 4 616
CSIprinceton/workshop-july-2020
Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
Language:Shell23 5 010
CSIprinceton/workshop-july-2023
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
Language:Jupyter Notebook15 4 014
CSIprinceton/CSI-hacks-and-tricks
This repository contains information for compiling and running software connected to the CSI project
Language:Shell5 7 02
CSIprinceton/TiO2-Water
This repo contains the training data used to train a Deep Neural Network Potential for the TiO2-Water interface
Language:Fortran53
CSIprinceton/workshop-june-2024
Deep Modeling for Molecular Simulation 2024, four-day in-person workshop, June 25-28, 2024
Language:Forth5 0 00
CSIprinceton/Rutile-TiO-110-water
2 2 00
CSIprinceton/data-water-ice-1bar
Data to train a DP model suitable to simulate water and ice Ih at 1 bar
Language:Shell10
CSIprinceton/amor-TiO2-water
Data and NN models for simulating amorphous TiO2 - water interfaces
00
CSIprinceton/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
Language:C++0 1 00
CSIprinceton/Water_pKw
Language:Python02
CSIprinceton/mica-water