Tutorials/Demos
Setup Remote HPC cluster with Chemistream app
Full 1080p HD resolution and full-screen available through menu on the bottom right of the video
Turnkey Simulation Workflows
NWChem Scaling Study
Full 1080p HD resolution and full-screen available through menu on the bottom right of the video
Running Dalton using SMILES Input
Full 1080p HD resolution and full-screen available through menu on the bottom right of the video
Advanced Simulation Workflows
These tutorials give details about how to use Chemistream to enable specific simulation workflows in the cloud. These workflows assume an advanced knowledge of how to use the underlying Chemistream functionality. NOTE: while there are features of each of these tutorials that are similar to one another, each one has differences in how the workflows are implemented in order to give a sense of the flexibility in how users can interact with HPC cloud resources using Chemistream.
- SPPARKS on Cloud HPC Cluster: Ising Example (6:21)
- LAMMPS on Cloud HPC Cluster: Peptide Example (6:08)
- Running Vorpal/VSim in the Cloud (6:30)
- NWChem on Cloud HPC Cluster: Alkane Example w/Slurm (5:00)
- Complex Workflow Modeling Electronic Coupling Between Molecules in a P3HT Thin-Film using HPC Cloud Resources (12:46)
- Machine Learning to Predict Bond Dissociation Energies w/ALFABET (5:54)
- Cloud Storage on AWS and Azure: Analyzing NREL OPV database (8:03)
- Generate ML Training Data for Bond Dissociation Energy Prediction Model (10:33)