Atomistic simulations are vital for computational chemistry and materials science, but their adoption remains challenging due to the need for expert knowledge and manual effort for the setup, execution, and validation stages. Here, the authors present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows.
- Thang D. Pham
- Aditya Tanikanti
- Murat Keçeli
