Workflows and AutomationΒΆ


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



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