Chemistream
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Chemistream Home Page
Overview
Introduction
Design
HPC Cloud Images from Tech-X
Remote Cluster Setup
Source Code Licensing Agreements
Installation
Mac OSX
Linux
Windows
Docker Desktop
Initial startup
Initializing Chemistream
Amazon Web Services (AWS) Account Setup
Azure Account Setup (
in development
)
Local Setup
Private Clusters
Advanced Simulation Workflows
Setup Remote HPC cluster with Chemistream application (3:41)
NWChem scaling study at AWS (5:04)
Running Dalton using SMILES input (3:41)
Modeling electronic coupling between molecules in a P3HT thin-film (w/NWChem, LAMMPS and STREAMM) (12:46)
Machine Learning to Predict Bond Dissociation Energies w/ALFABET (2:41)
Generate ML Training Data for Bond Dissociation Energy Prediction Model (5:06)
Reinforcement learning (RL) example w/RLMolecule and Ray (5:47)
Custom atomic layer deposition (ALD) workflow w/SPPARKS (4:17)
Charge Analysis using NWChem+DDEC6 (4:14)
Custom surface deposition workflow w/off-lattice SPPARKS (4:02)
CSMaterials: a unified, molecular database interface (3:56)
Common Interface Members
QM9 molecular data
QM7x molecular data
QPredict: Partial charge prediction using AI/ML NFP model (5:48)
Online Webinars
August 23 2023
Release Notes
Version 0.98.10
Version 0.98.0
Version 0.90.0
Version 0.80.0
Version 0.60.0
Version 0.20.0
Version 0.12.1
Version 0.9.12
Version 0.9.10
Version 0.9.8
Version 0.9.1
Pricing Models
Troubleshooting/Tips
Common Issues
Reconnecting to Compute Session
Compute Session Jupyterlab Tips
Chemistream
Index
Index