Welcome to Chemistream’s documentation!

Currently beta-testing. Full release available soon

Table of Contents

• 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)
  • 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