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The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6 using correlated methods

Annaberdiyev, Abdulgani; Mitas, Lubos; Krogel, Jaron T.; Ganesh, Panchapakesan
Organizations: MDF Open
DOI: 10.18126/icm7-z0n8
Year: 2023

Benchmark AFLOW Data Sets for Machine Learning (All)

Clement, Conrad L.; Kauwe, Steven K.; Sparks, Taylor D.
Organizations: MDF Open
DOI: 10.18126/990d-7b8r
Year: 2023

CIF files of isolated nanothreads formed by furan and thiophene derivatives

Reynoso, Andrew; Xu, Bohan; Crespi, Vincent H.
Organizations: MDF Open
DOI: 10.18126/s9fs-ob68
Year: 2023

Exchange-Driven Intermixing of Bulk and Topological Surface States by Chiral Excitons in Bi2Se3

Hou, Bowen; Wang, Dan; Barker, Bradford A.; Qiu, Diana Y.
Organizations: MDF Open
DOI: 10.18126/uxu0-5vsq
Year: 2023

Control of lithium salt partitioning, coordination, and solvation in vitrimer electrolytes

Jang, Seongon; Alvarez, Erick I. Hernandez; Chen, Chen; Jing, Brian B.; Shen, Chengtian; Braun, Paul V.; Schleife, André; Schroeder, Charles M.; Evans, Christopher M.
Organizations: MDF Open
DOI: 10.18126/c9zx-r4gs
Year: 2023

Identifying native point defect configurations in α-alumina

Kononov, Alina; Lee, Cheng-Wei; Shapera, Ethan; Schleife, Andre
Organizations: MDF Open
DOI: 10.18126/bwgz-gel3
Year: 2023

Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Ward, Logan; Pauloski, J. Gregory; Hayot-Sasson, Valerie; Chard, Ryan; Babuji, Yadu; Sivaraman, Ganesh; Choudhury, Sutanay; Chard, Kyle; Thakur, Rajeev; Foster, Ian
Organizations: MDF Open
DOI: 10.18126/ld7m-5bb5
Year: 2023

Accelerating Crystal Structure Prediction of Organic Salts via Machine Learning

Shapera, Ethan P.; Bucar, Dejan-Kresimir; Prasankumar, Rohit P.; Heil, Christoph
Organizations: MDF Open
DOI: 10.18126/ac06-tft6
Year: 2023

Accurate atomistic first-principles calculations of electronic stopping

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.
Organizations: MDF Open
DOI: 10.18126/uy0k-bwkq
Year: 2023

silica-water dataset with potentials

Roy, Swagata; Dürholt, Johannes P.; Asche, Thomas S.; Zipoli, Federico; Gómez-Bombarelli, Rafael
Organizations: MDF Open
DOI: 10.18126/pzjr-x7pv
Year: 2023