Workflows and Automation
************************

* 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

Run Jobs with Python Scripts

**Keywords:** introduction to PLAMS, scripted workflows, automation

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

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

Conformers[image]

**Keywords:** Conformer generation, Boltzmann weighted spectra

Multiple molecules multiple methods[image]

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

Multiscale modeling of OLED devices[image]

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

ACE Reaction Network[image]

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

Reactions Discovery[image]

**Keywords:**  NanoReactor, molecular dynamics, side reactions

Simple (MD) Active Learning[image]

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