Name: SAIT_semiconductors_ACS_2023_SiN_raw Extended ID: SAIT_semiconductors_ACS_2023_SiN_raw__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_piuigd7monq9_0 Description: Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configuration sets. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. Authors: Geonu Kim Byunggook Na Gunhee Kim Hyuntae Cho Seung-Jin Kang Hee Sun Lee Saerom Choi Heejae Kim Seungwon Lee Yongdeok Kim DOI: 10.60732/ef14d3da Calculated Property Types: atomic_forces cauchy_stress energy Elements: N (51.08%) Si (48.92%) Methods: DFT-PBE Software: VASP Number of Configurations: 88,111 Number of Atoms: 5,201,559 Publication Link: https://openreview.net/forum?id=hr9Bd1A9Un Data Source Link: https://github.com/SAITPublic/MLFF-Framework