Search Results for "catalysis"

...The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

This project is a modeler tool of components that supports the Catalysis Process (www.catalysis.org). It will support the three first phasis of the process Catalysis: Business Model, Sistem Specification and Component Design.

A Rational Rose addin to facilitate the use of the catalysis methodology with rational rose. Decreases the amount of maintainance required with Rational Rose models and adds ability to format model documentation in HTML. Written in Delphi.