Workflows and Automation

Python Scripting With PLAMS
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Keywords: introduction to PLAMS, scripted workflows, automation

Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
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Keywords: batch jobs from the GUI, AMSjobs, AMSprep and AMSreport, basis sets

Conformers
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Keywords: Conformer generation, Boltzmann weighted spectra

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

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

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

Simple (MD) Active Learning
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Keywords: M3Gnet, ML Potential, active learning, molecular dynamics