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AI-powered ab initio biomolecular dynamics simulation
An open-source online reverse dictionary.
LAMMPS tutorials for Beginners
This repository was created to host material that I created for the "Machine Learning for Everyone: May The Course Be With You!" virtual course that I teach.
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
a workflow to do constant potential thermodynamic integration in VASP
🔠Foreign language reading and translation assistant based on copy and translate.
Training Scaling Laws for Single-atom Catalysts on the Support Using Machine Learning
Linear Response Method for Calculating U Values in VASP
Distributed as part of the publication "Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning" Nolan J. O’Connor, A S M…