-------------------- GENERAL INFORMATION: -------------------- 1.) Title of Dataset: Supporting data for "Using characteristic structural motifs in metallic liquids to predict glass forming ability" Citation for Article: Weeks, W. Porter and Flores, Katharine M., Using characteristic structural motifs in metallic liquids to predict glass forming ability. Intermetallics, Volume 145, 2022. https://doi.org/10.1016/j.intermet.2022.107560 2.) Author Information: Principal Investigator Contact Information: Name: Kathy Flores Institution: Washington University in St. Louis Institutions ROR: https://ror.org/01yc7t268 Email: floresk@wustl.edu ordid: Associate (Primary Author) Contact Information: Name: Porter Weeks Institution: Washington University in St. Louis, Institute of Materials Science and Engineering Institutions ROR: WashU = https://ror.org/01yc7t268 Email: weekswp@wustl.edu orchid: 3.) Approximate Dates of Data Collection: 20190501 - 20210501 4.) Geographic Information of Data Collection: Washington University in St. Louis 1 Brookings Drive St. Louis, MO 63130 5.) Funding Sources: NSF Grant #DMR-2004630 6.) Contextual Description of Data: This data has been used in context of analyzing the local structure of high-temperature metallic liquids and it's relation to the ultimate glass-forming ability of a certain alloy. Notably, this is strictly for simulated metallic liquids and is not based upon experimental liquid structures. The systems investigated in this repository are limited to Cu-Zr, Ni-Nb, Al-Sm, Au-Si, and Al-Ni-Zr. ---------------------------- SHARTING/ACCESS INFORMATION: ---------------------------- 1.) Licenses/Restrictions: Use permitted with appropriate citation. 2.) Links to Publications that use data: Weeks, W. Porter and Flores, Katharine M., Using characteristic structural motifs in metallic liquids to predict glass forming ability. Intermetallics, 2022. 3.) Recommended Citation for Data: Weeks, W. Porter and Flores, Katharine M., Using characteristic structural motifs in metallic liquids to predict glass forming ability. Intermetallics, Volume 145, 2022. https://doi.org/10.1016/j.intermet.2022.107560 ---------------------- DATA AND FILE OVERVIEW: ---------------------- In this README file, details will be provided on what each sub-directory contains as well as a brief description of the data that is stored in each and the structural hierarchies that will be found within the folders. NOTE: More detailed descriptions will be provided in the README files in the specific directories and this primary file is meant to provide a summarized overview of the contents. "MD_Simulations": This folder contains the specific LAMMPS codes and MD simulation results for each system investigated in the paper. Examples of files found in this directory would be data files (starting structures), dump files for given temperatures, restart_files, log files that one may find useful for tracing the process/outputs of the simulations, and LAMMPS codes. The main use of these files is the reproduction of the simulations discussed in the paper. Hierarchy: MD_Simulations Interatomic_Potentials: folder containing utilized EAM interatomic potentials. CuZr_Simulations: folder containing simulations from Cu-Zr binary. Folder for "Starting_Structure_Creation". Folder for each investigated CuZr composition. Folder for Supplementary_Simulations: holds LAMMPS codes and results of the liquid equilibration used to get four liquid structures for a given CuZr composition. These files were later used in error bar determination for Voronoi and PPM_HDBSCAN Variance. NiNb_Simulations: folder containing simulations from Ni-Nb binary. Folder for "Starting_Structure_Creation". Folder for each investigated NiNb composition. Folder for Supplementary_Simulations: holds LAMMPS codes and results of the liquid equilibration used to get four liquid structures for a given NiNb composition. These files were later used in error bar determination for Voronoi Variance. AlSm_Simulations: folder containing simulations from Al-Sm binary. Folder for "Starting_Structure_Creation". Folder for each investigated AlSm composition. Folder for Supplementary_Simulations: holds LAMMPS codes and results of the liquid equilibration used to get four liquid structures for a given AlSm composition. These files were later used in error bar determination for Voronoi Variance. AuSi_Simulations: folder containing simulations from Au-Si binary. Folder for "Starting_Structure_Creation". Folder for each investigated AuSi composition. Folder for Supplementary_Simulations: holds LAMMPS codes and results of the liquid equilibration used to get four liquid structures for a given AuSi composition. These files were later used in error bar determination for Voronoi Variance. AlNiZr_Simulations: folder containing simulations from Al-Ni-Zr ternary. Folder for "Starting_Structure_Creation". Folder for each investigated Al content. Folder for each composition within that Al content. NOTE: The rationale for splitting it up by Al content first is to provide a further level of demarkation and to make it easier to navigate the folder. "PPM_HDBSCAN_Analysis": This folder contains both the python codes and the results of the Point Pattern Matching (PPM) structural alignment and the Hierarchal Density Based Spatial Clustering And Noise (HDBSCAN) analysis discussed at length in the publication. The basis for many of these codes and analyses is provided on the publicly available GitHub repository for this publication (https://github.com/weekswp/liquid_structure_analysis). The main purpose of this directory is to provide the results of these analyses for each investigated composition in the relevant binary systems such that one can investigate/use the raw data of these analyses in the future. Each system was investigated at explicit temperatures where the input files were taken from the corresponding simulations in the "MD_Simulations" directory. NOTE: This directory contains the raw results of the alignment/clustering process as opposed to more advanced analysis like the Variance calculations for the Voronoi and HDBSCAN results. These are provided in a later directory. Hierarchy: PPM_HDBSCAN_Analysis Github_Repository: copy of the github repository for this publication at https://github.com/weekswp/liquid_structure_analysis. This is provided here as a convenient way to investigate the codes and workflow. However, it would likely me easier to investigate the github repository at the provided link. CuZr_Analysis: Analyses of CuZr simulations. NOTE: 1450K was chosen as relevant liquid temperature for this system. 32000_Split_Recombine_CuZr_1450K: Specifically contains the 1450K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for CuZr simulations. Folder for each investigated Cu-Zr composition. Supplementary_Runs folder: contains PPM_HDBSCAN analyses of supplementary CuZr simulations. See README within the directory for additional details. 10000_Split_Recombine_CuZr_1450K: Contains 1450K Split/Recombine analysis of simulation subshell (10,000 atoms) that was presented in the Supplementary File for the publication. NOTE: In the Supplementary File, this analysis was described as "10,000 Atom Split/Recombine" (Figure S3). Folder for each investigated Cu-Zr composition. 10000_All_To_All_CuZr_1450K: Contains 1450K all-to-all analysis of simulation subshell (10,000 atoms) that was presented in the Supplementary File for the publication. NOTE: In the Supplementary File, this analysis was described as "10,000 Atom All-To-All" (Figure S3). Folder for each investigated Cu-Zr composition. NiNb_Analysis: Analyses of NiNb simulations. NOTE: 2300K was chosen as relevant liquid temperature for this system. 32000_Split_Recombine_NiNb_2300K: Contains 2300K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for NiNb simulations. Folder for each investigated Ni-Nb composition. AlSm_Analysis: Analyses of AlSm simulations. NOTE: Both 1000K and 1750K were investigated as relevant liquid temperatures for this system. 32000_Split_Recombine_AlSm_1000K: Contains 1000K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for AlSm simulations. Folder for each investigated Al-Sm composition. 32000_Split_Recombine_AlSm_1750K: Contains 1750K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for AlSm simulations. Folder for each investigated Al-Sm composition. AuSi_Analysis: Analyses of AuSi simulations. NOTE: 1760K was chosen as relevant liquid temperature for this system. 32000_Split_Recombine_AuSi_1760K: Contains 1760K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for AuSi simulations. Folder for each investigated Au-Si composition. AlNiZr_Analysis: Analyses of AlNiZr simulations. NOTE: 1800K was chosen as relevant liquid temperature for this system. 32000_Split_Recombine_AlNiZr_1800K: Contains 1800K Split/Recombine analysis of the full simulation cell (~32,000 atoms) for AlNiZr simulations. Folder for each investigated Al content. Folder for each composition within that Al content. Hierarchy NOTE: See the README files in the "PPM_HDBSCAN_Analysis" directory for specific details about what will be found in each of the deepest "specific compoaition" directories described here. "Voronoi_Analysis": This folder contains specific codes for the Voronoi analysis of the liquid structures for investigated alloys as well as the results for these Voronoi analyses. Hierarchy: Voronoi_Analysis CuZr_Voronoi_1450K: Voronoi analysis for CuZr alloys at 1450K. Folder for each investigated Cu-Zr composition. NiNb_Voronoi_2300K: Voronoi analysis of NiNb alloys at 2300K. Folder for each investigated Ni-Nb composition. AlSm_Voronoi_1000K: Folder for each investigated Al-Sm composition. AlSm_Voronoi_1750K: Folder for each investigated Al-Sm composition. AuSi_Voronoi_1760K: Folder for each investigated Au-Si composition. AlNiZr_Voronoi_1800K: Folder for each investigated Al content. Folder for each composition within that Al content. NOTE: See README files within the Voronoi_Analysis folder for additional details about these analyses and what to expect within each of the directories. "Variance_Analysis": This folder contains the further analysis of the results from the "PPM/HDBSCAN_Analysis" directory as well as specific codes and results of the Voronoi analysis of the simulated structures. Many of the python codes in this directory utilize the openpyxl python module to open and store data in excel files where one can perform further analysis. The purpose of this directory is to provide the opportunity for others to perform this type of analysis on their own simulations. While here we applied it to the simulations and analyses mentioned above, these analyses are scalable to novel systems/compositions thanks to some of the more practical codes provided in this directory. Hierarchy: Variance_Analysis Voronoi_Variance: Contains relevant codes for the calculation of Voronoi Variance for investigated systems from the results of the "Voronoi_Analysis" directory.. CuZr_1450K_Voronoi_Variance:Contains Voronoi Variance codes and results for 1450K CuZr compositions. NiNb_2300K_Voronoi_Variance: Contains Voronoi Variance codes and results for 2300K NiNb compositions. AlSm_1000K_Voronoi_Variance: Contains Voronoi Variance codes and results for 1000K AlSm compositions. AlSm_1750K_Voronoi_Variance: Contains Voronoi Variance codes and results for 1750K AlSm compositions. AuSi_1760K_Voronoi_Variance: Contains Voronoi Variance codes and results for 1760K AuSi compositions. AlNiZr_1800K_Voronoi_Variance: Contains Voronoi Variance codes and results for 1800K AlNiZr compositions. PPM_HDBSCAN_Variance: Contains relevant codes for the calculation of PPM/HDBSCAN Variance from the results of the "PPM_HDBSCAN_Analysis" directory. CuZr_1450K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 1450K CuZr alloys and a corresponding excel file that results from the running of these codes. NOTE: The files in this folder are for the main publication only. The codes and results from the Supplementary File are provided in a separate folder of the directory. NiNb_2300K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 2300K NiNb alloys and a corresponding excel file that results from the running of these codes. AlSm_1000K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 1000K AlSm alloys and a corresponding excel file that results from the running of these codes. AlSm_1750K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 1750K AlSm alloys and a corresponding excel file that results from the running of these codes. AuSi_1760K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 1760K AuSi alloys and a corresponding excel file that results from the running of these codes. AlNiZr_1800K_PPM_HDBSCAN_Variance: contains a python code to calculate PPM_HDBSCAN_Variance of 1800K AlNiZr alloys and a corresponding excel file that results from the running of these codes. Supplementary_Variance_Calculators: contains the python codes and results for the Supplmentary File PPM_HDBSCAN_Variance of CuZr compositions (Figures S3 and S4). 10000_All_To_All_CuZr_PPM_HDBSCAN_Variance: code and results for the PPM_HDBSCAN_Variance calculation for "10,000 Atom All-To-All" series of Figure S3. 10000_Split_Recombine_CuZr_PPM_HDBSCAN_Variance: code and results for the PPM_HDBSCAN_Variance calculation for "10,000 Atom Split/Recombine" series of Figure S3. 32000_Split_Recombine_PPM_HDBSCAN_Variance_Errors: code and results for the PPM_HDBSCAN_Variance "Percent Error" discussed in Figure S4. NOTE: See README files within this directory for additional details on the contents of the subfolders.