KIT Workflows

Workflow for predicting the Hyperpolarizabilities of a vast set of molecules to screen the best candidates.

Toward Eco-Friendly Repellent Design with AI and Quantum Molecular Descriptors

Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra Nanoclusters

This repository accompanies our study on atomically precise 13-atom icosahedral nanoclusters built from Group IV hosts (Ti, Zr, Hf) doped with a single transition-metal (3d/4d/5d). Using large-scale DFT and a TabTransformer-based model

AI-Driven Agentic Framework for Autonomous Simulation Protocol Generation and Execution

Common interface to run workflows for the BIG-MAP platform

Transition Metal Dicalcogenite, Alloys, Density functional theory, GQCA

This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.

Here, we investigate the structural, electronic, optical, and excitonic properties of 2D MXene monolayers by using a combination of first-principles and semi-empirical methods.