Workflows and Automation

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Python Scripting With PLAMS

Keywords: introduction to PLAMS, scripted workflows, automation

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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

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Conformers

Keywords: Conformer generation, Boltzmann weighted spectra

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Multiple molecules multiple methods

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

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Multiscale modeling of OLED devices

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

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ACE Reaction Network

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

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Simple (MD) Active Learning

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