Advanced Simulation Workflows
These tutorials give details about how to use Chemistream to enable specific simulation workflows in the cloud. Some of these entries are demo movies and some are exported workflow notebooks. 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.
- 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)