The ‘Institute of Eminence’ (IoE) Scheme was launched by the Government of India to empower Higher Educational Institutions and help them become world-class teaching and research institutions. IIT Madras, one of the pre-eminent learning and research institutions has been chosen as one such Institute of Eminence. Pursuant to our commitment of fostering world class research, IIT Madras has set up several research initiatives in diverse fields of contemporary relevance. To foster a strong cross-culture based collaboration and learning, it is important to facilitate over-all growth and development in key areas such as students, faculty, and infrastructure. In Phase I, around 68 projects were selected and funded for fostering cutting-edge research between 2020 and 2023. In 2023 Phase II, only 15 projects were selected and declared as ‘Centre for Excellence’. Centre of Excellence on Atomistic Modelling and Materials Designing is one among the phase II of IoE project and got funding.