4 papers
DiffCrysGen: A Generative Diffusion Model for Accelerated Design of Inorganic Crystalline Materials
Sourav Mal, Nehad Ahmed, Junaid Jami +2
Efficient exploration of the vast chemical space is a fundamental challenge in materials design and discovery, particularly for designing functional inorganic crystalline materials…
Advancing Magnetic Materials Discovery -- A structure-based machine learning approach for magnetic ordering and magnetic moment prediction
Apoorv Verma, Junaid Jami, Amrita Bhattacharya
Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is p…
Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets
Junaid Jami, Nitish Bhagat, Amrita Bhattacharya
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, fo…
Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
Junaid Jami, Rohit Pathak, N. Venkataramani +2
We employ first-principles calculations to explore interstitial engineering as a strategy to tailor the hard magnetic properties of Fe2MnSn Heusler alloy, establishing its potentia…