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Electrolyte-Screening
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SEI-Model-Active-Learning
SEI-Model-Active-Learning PublicWorkflow for Solid Electrolyte Interface (SEI) model within Active Learning approach
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Repositories
- Nanocluster_Transformers Public
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
KIT-Workflows/Nanocluster_Transformers’s past year of commit activity - agentic-workflow-framework Public
AI-Driven Agentic Framework for Autonomous Simulation Protocol Generation and Execution
KIT-Workflows/agentic-workflow-framework’s past year of commit activity - electrooptical-materials Public
Workflow for predicting the Hyperpolarizabilities of a vast set of molecules to screen the best candidates.
KIT-Workflows/electrooptical-materials’s past year of commit activity - DFT-VASP Public
This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.
KIT-Workflows/DFT-VASP’s past year of commit activity - MXene-Monolayers Public
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.
KIT-Workflows/MXene-Monolayers’s past year of commit activity - EV_curve Public
KIT-Workflows/EV_curve’s past year of commit activity - QE_jobs Public
KIT-Workflows/QE_jobs’s past year of commit activity - EV_Analysis Public
KIT-Workflows/EV_Analysis’s past year of commit activity
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