3 papers
cond-mat.mtrl-sci2026
M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution
Vsevolod Biryukov, Kamal Choudhary, Timur Bazhirov
The rapid advancement of artificial intelligence in materials science requires data standards and data management practices that can capture the complexity of real-world structures…
cond-mat.mtrl-sci2025
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…
cond-mat.mtrl-sci2024
InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Learning
Kamal Choudhary, Kevin Garrity
We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a fi…