Workflows and Automation

• Python Scripting With PLAMS
• Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
• Conformers
• Multiple molecules multiple methods
• Multiscale modeling of OLED devices
• ACE Reaction Network
• Reactions Discovery
• Simple (MD) Active Learning

Python Scripting With PLAMS

Keywords: introduction to PLAMS, scripted workflows, automation

Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry

Keywords: batch jobs from the GUI, AMSjobs, AMSprep and AMSreport, basis sets

Conformers

Keywords: Conformer generation, Boltzmann weighted spectra

Multiple molecules multiple methods

Keywords: GUI workflows, SDF files, multiple molecules in AMSinput

Multiscale modeling of OLED devices

Keywords: organic electronics, OLED, physical vapor deposition, thin-film morphologies, Ionization Potentials (IP), Electron Affinities (EA)

ACE Reaction Network

Keywords: Reaction network generation, ACE reaction, graph-based methods

Simple (MD) Active Learning

Keywords: M3Gnet, ML Potential, active learning, molecular dynamics