Predictive atomistic simulations are crucial for materials discovery, yet their complexity limits accessibility for non-experts, hindering Integrated Computational Materials Engineering (ICME). Here, the authors introduce GENIUS, an AI-driven workflow that automates Quantum ESPRESSO input generation and error recovery, significantly enhancing efficiency and democratizing electronic-structure simulations for global ICME applications.
- Mohammad Soleymanibrojeni
- Roland Aydin
- Celso Ricardo Caldeira Rêgo
