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Implementation of FAIR principles in the IPCC: the WGI AR6 Atlas repository

The Sixth Assessment Report (AR6) of the Intergovernmental Panel on Climate Change (IPCC) has adopted the FAIR Guiding Principles. We present the Atlas chapter of Working Group I (WGI) as a test case. We describe the application of the FAIR principles in the Atlas, the challenges faced during its implementation, and those that remain for the future. We introduce the open source repository resulting from this process, including coding (e.g., annotated Jupyter notebooks), data provenance, and some aggregated datasets used in some figures in the Atlas chapter and its interactive companion (the Interactive Atlas), open to scrutiny by the scientific community and the general public. We describe the informal pilot review conducted on this repository to gather recommendations that led to significant improvements. Finally, a working example illustrates the re-use of the repository resources to produce customized regional information, extending the Interactive Atlas products and running the code interactively in a web browser using Jupyter notebooks.

54 ENVIRONMENTAL SCIENCES↗

TXM-Sandbox : an open-source software for transmission X-ray microscopy data analysis

A transmission X-ray microscope (TXM) can investigate morphological and chemical information of a tens to hundred micrometre-thick specimen on a length scale of tens to hundreds of nanometres. It has broad applications in material sciences and battery research. TXM data processing is composed of multiple steps. A workflow software has been developed that integrates all the tools required for general TXM data processing and visualization. The software is written in Python and has a graphic user interface in Jupyter Notebook . Users have access to the intermediate analysis results within Jupyter Notebook and have options to insert extra data processing steps in addition to those that are integrated in the software. The software seamlessly integrates ImageJ as its primary image viewer, providing rich image visualization and processing routines. As a guide for users, several TXM specific data analysis issues and examples are also presented.

36 MATERIALS SCIENCE↗

Transformer eXplainability and eXploration

The Transformer eXplainability and eXploration library is intended to aid in the explorability and explainability of transformer classification networks, or transformer language models with sequence classification heads. The basic function of this library is to take a trained transformer and test/train dataset and produce an ipywidget dashboard which can be displayed in a jupyter notebook or in jupyter lab.

Martindale, Nathan [Oak Ridge National Lab. (ORNL)↗

BLDAP Intro to Python/Data Science Curriculum v1

The Github repository contains the Jupyter notebooks for the intro to Python / Data Science course for Berkeley Lab Director's Apprenticeship Program (BLDAP). This course is designed for students with little to no experience in coding to learn skills in Python necessary for data science. Students utilize Jupyter notebooks throughout the course. The overall goal is for students to learn how to use Python to clean, analyze, and visualize large data sets in order to communicate effectively their conclusions about the data set. Students apply the skills they learned on actual data sets provided by researchers in Berkeley Lab.

Hales, Laurel [Lawrence Berkeley National Laborato↗

Advanced Terrestrial Simulator (ATS) evaluation dataset at 7 catchments across the continental United States

This dataset comprises of the input files and other files required for Advanced Terrestrial Simulator (ATS) simulations at 7 catchments across the continental United States. ATS is an integrated surface-subsurface hydrology model. We include Jupyter notebooks (within scripts folder) for individual catchments showing information (including data sources, river network, soil, geology, landuse types etc.) on preparing the machine readable input files. ATS observation output files are provided in the output folder. Figures and analyses (.xlsx sheets) are also provided. The catchments include, Taylor River Upstream (Colorado); (b) Cossatot River (Arkansas); (c) Panther Creek (Alabama); (d) Little Tennessee River (North Carolina and Georgia); (e) Mayo River (Virginia); (f) Flat Brook (New Jersey); (g) Neversink River headwaters (New York). Readme files are provided inside the directories providing more details. Files types include: .xml, .h5, .xlsx, .png, .ipynb, .py, .nc, .txt. All of the files types can be accessed by open source software, details on software requirements are following: .xml (any text editors including notepad and textedit), .h5 (in python using hdf libraries), .xlsx (WPS Office Spreadsheets, OpenOffice Calc, LibreOffice Calc, Microsoft Office etc.), .png (any image viewer), .ipynb (Jupyter notebook), .py (any text editors including notepad and textedit), .nc (using python or other open source software).

54 ENVIRONMENTAL SCIENCES↗

Data and scripts associated with the manuscript evaluating the hydrologic responses of the Pacific Northwest watersheds to wildfires (v2)

This data package is associated with the publication “Evaluating Post-fire Watershed Response to Varying Burn Severity and Precipitation Regimes Using Fully-distributed and Integrated Hydrologic Models” submitted to Journal of Hydrology (Li et al. 2025). In this study, we employed the Advanced Terrestrial Simulator (ATS), an integrated watershed model that couples surface flow, subsurface flow, and canopy biophysical processes, to investigate post-fire hydrologic responses in a few selected watersheds with varying burn severity.The data package contains the required input data (meteorological forcing, Leaf Area Index, wildfire burn severities, etc.) to run the model, configuration files, the Jupyter notebooks in Python to pre-process and post-process data, the figures in the manuscript, and the modeling output files. The variables include watershed-averaged evapotranspiration, watershed-averaged surface/subsurface/canopy water content, and river discharge at watershed outlet.The data package contains a file-level metadata that lists and describes all the files contained in the data package (ATS_flmd.csv), a data dictionary file that defines columns headers across all csv files contained in the data package (ATS_dd.csv), a data package level readme file (the current file), and four zipped folders.The ‘data’ folder provides data needed to run the model in .h5, .i2s, .xyz, .shp, and .exo formats. The sub-folders are for each data types. The ‘model’ folder provides input files (.xml format) and essential model outputs. Each sub-folder provides the files from each simulated watershed. The ‘notebooks’ folder provides the Jupyter notebooks (.ipynb format) for pre- and post- processing model files, and for producing the figures in the manuscript. The ‘figures’ folder provides the figures associated with manuscript in .pdf and .png formats.The ‘model’ folder and the ‘data’ folder have been split into 5GB-large pieces using the Linux command ‘split -b 5120m model.zip model.zip.’ and ‘split -b 5120m data.zip data.zip.’, respectively. They can be merged back using the Linux command ‘cat model.zip.* > model.zip’ and ‘cat data.zip.* > data.zip’, respectively.

54 ENVIRONMENTAL SCIENCES↗

Model Data for the Mesh Convergence Study Demonstrating Benefits of Mixed-polyhedral Mesh in Integrated Hydrology Simulations

This archived model data is related to a study introducing a unique method that employs a stream-aligned mixed-polyhedral mesh to effectively and accurately represent river valleys, stream corridors, and narrow engineered channels in integrated hydrology simulations. The study finds that utilizing stream-aligned mixed-polyhedral meshes in integrated hydrology simulations achieves accuracy on par with a finely refined TIN-based mesh while markedly diminishing computational costs. This archive contains scripts and data files needed to generate the ATS model input, including mesh and ATS input files, for all mesh scenarios using the Watershed Workflow package. Additionally, this archive also provides key outputs from the model simulations that are used in the analysis and post-processing scripts to reproduce figures in the manuscript. The Watershed Workflow package is implemented in Python3. The Jupyter notebooks can be executed through multiple open-source tools, for example, Anaconda Jupyter Lab, VS Studio Code, etc. Other data files include CSV and HDF5 files, which can be read through Python scripts. The input files for the ATS model, open-source integrated hydrology, and transport model are in XML format and can be edited in any commonly used text editors.

54 ENVIRONMENTAL SCIENCES↗

Model data for a watershed-scale study in the Portage River Basin (OH) examining the effects of subsurface drainage on the hydrologic response of an agricultural watershed.

This study builds on Rathore et al. (2024, WRR) and investigates the role of artificial tile-drainage on various aspects of watershed hydrological response, with a particular focus on peakflow. The model-data for the original modeling-focused paper (Rathore et al., 2024, WRR) is archived at Rathore et al. (2024, ESS-DIVE). Hence, this model-data archive provides scripts that are specific to this study that includes model updates, processing and analysis scripts. For details and models files of original model, readers are referred to Rathore et al. (2024, ESS-DIVE). The key difference between the model configuration in this study and Rathore et al. (2024, WRR) is that the tile drains are applied to the entire domain, to study the impact of tile-drains on different aspects of hydrological response. Additional scenario considering intensified precipitation after a dry period was also simulated. The Watershed Workflow package is implemented in Python3. The Jupyter notebooks can be executed through multiple open-source tools, for example, Anaconda Jupyter Lab, VS Studio Code, etc. Other data files include CSV and HDF5 files, which can be read through Python scripts.

54 ENVIRONMENTAL SCIENCES↗

Data Files for Runoff Evaluation in an Earth System Land Model for Permafrost Regions

Modeling of hydrological runoff is essential for accurately capturing spatiotemporal feedbacks within the land–atmosphere system, particularly in sensitive regions such as permafrost landscapes. However, substantial uncertainties persist in the terrestrial runoff parameterization schemes used in Earth system and land surface models. This is particularly true in permafrost regions, where landscape heterogeneity is high and reliable observational data are scarce.This data set includes all files that were produced and applied in the paper Runoff Evaluation in an Earth System Land Model for Permafrost Regions [Xiang et al. in review]. The paper is in review as of July 1 2025 in Geoscientific Model Development (GMD). In this study, we evaluate the performance of runoff parameterization schemes in the Energy Exascale Earth System Model (E3SM) land model (ELM). Our proposed framework leverages simulation results from the Advanced Terrestrial Simulator (ATS), which is a physics-rich integrated surface/subsurface hydrologic model that has been successfully evaluated previously in Arctic tundra regions. We used ATS to simulate runoff from 22 representative hillslopes in the Sagavanirktok River basin, located on the North Slope of Alaska, then compared the output with ELM’s parameterized representation of total runoff. This dataset contains 2 figure image files (*.png, *jpg) that describe the study site and methods, as well as folders (Figure*.zip) that contain the associated data files (*.csv, *.dat) and python code notebooks (*.ipynb) for figures 3-7 in the paper. Jupyter notebook (*.ipynb) files that produce the figure files using the associated data files will run within a python environment configured with Jupyter Lab or Notebook packages.

54 ENVIRONMENTAL SCIENCES↗

Model Data Archive for Manuscript Titled "Evaluation of a Coupled Surface–Subsurface Hydrologic Model Using Dense Water‑Level Sensors in a Mixed Urban–Rural Watershed"

This archive provides scripts, input files, and datasets used for the implementation and evaluation of a fully coupled surface–subsurface hydrologic model in the Neches River Basin, southeast Texas. The study uses the Advanced Terrestrial Simulator (ATS) to simulate coupled surface–subsurface hydrologic processes over a mixed urban–rural watershed and evaluates model performance using a dense network of 136 in situ water-level sensors, nine U.S. Geological Survey (USGS) stream gauges, and SSEBop-derived evapotranspiration estimates during the period October 2014–June 2024. The workflow is implemented primarily in Python 3 using the Watershed Workflow package. The Jupyter notebooks can be executed using open-source software such as Anaconda JupyterLab or Visual Studio Code. Other data files include TXT, CSV, XML, SHP, TIF, NetCDF, HDF5, and ExodusII files, which can be processed using the provided Python scripts. ATS input files are provided in XML format and can be edited using any commonly used text editor. This archive contains: *Scripts and input files used to generate the ATS model setup, including watershed discretization, mesh generation, parameter mapping, and model configuration. *Jupyter notebooks used for preprocessing observational data, evaluating streamflow, water levels, and evapotranspiration, computing performance metrics, and generating the figures presented in the manuscript. *ATS simulation outputs and processed observational datasets, including OneRain and DD6 water-level sensors, USGS streamflow observations, GIS data, and supporting spatial datasets used throughout the study.

Dense water-level sensor network↗

Amazon windthrow disturbances are likely to increase with storm frequency under global warming: Data and Codes

This zipfile includes datasets and codes that were used to produce the results in the paper entitled Amazon windthrow disturbances are likely to increase with storm frequency under global warming. Datasets include: 1. Windthrow density across the entire Amazon - GIS shapefile format 2. Current ERA 5 mean afternoon convective available potential energy (CAPE) (1990-2019) - Remote Sensing TIFF format 3. Estimated future mean CAPE from 10 models in CMIP 6 (2070-2099) - Remote Sensing TIFF format 4. Python codes in jupyter notebook and processed datasets used to generate Fig.2a and Table 1 in the paper. You will need to use Jupyter Notebook and Python for accessing and reading the codes. Please contact Yanlei Feng (ylfeng@berkeley.edu) for any questions. Paper associated with this dataset: Feng, Y., Negrón-Juárez, R.I., Romps, D.M. and Chambers, J.Q., 2023. Amazon windthrow disturbances are likely to increase with storm frequency under global warming. Nature communications, 14(1), p.101.

54 ENVIRONMENTAL SCIENCES↗

PARETO 0.8.0 Release

PARETO 0.8.0 Release. Highlights: Model Updates - Applied unified sets for pipeline and trucking arcs in strategic model - Apply unified sets for pipeline and trucking arcs in operational model - Added new config argument for removal efficiency calculation method - Standardized bidirectional capacity constraint - Added dependencies removed in IDAES 2.1 - Created bounding functions & utilities - Added Hydraulics module to the strategic model - Add additional arc types to strategic model Documentation and Tutorial Updates - Improved PARETO treatment document - Introduced general tutorial and treatment module Jupyter notebooks for Strategic Model - Update docs with correct support email list address - Consolidate and deduplicate Getting Started and resources for developers - Enable Black formatting for Jupyter notebooks - Add Binder configuration files and README Bug Fixes - Fix strategic model documentation typos - Removed duplicated units from output file header UI Updates - Added view for comparing different scenarios - Added functionality for manually overriding PARETO decisions

PARETO,PARETO-UI,PSE,Process Systems Engineering,P↗

TX$^2$: Transformer eXplainability and eXploration

The Transformer eXplainability and eXploration (Martindale & Stewart, 2021), or TX 2 software package, is a library designed for artificial intelligence researchers to better understand the performance of transformer models (Vaswani et al., 2017) used for sequence classification. The tool is capable of integrating with a trained transformer model and a dataset split into training and testing populations to produce an ipywidget (Project Jupyter Contributors, 2021) dashboard with a number of visualizations to understand model performance with an emphasis on explainability and interpretability. The TX 2 package is primarily intended to integrate into a workflow centered around Jupyter Notebooks (Kluyver et al., 2016), and currently assumes the use of PyTorch (Paszke et al., 2019) and Hugging Face transformers library (Wolf et al., 2020). The dashboard includes visualization and data exploration features to aid researchers, including an interactive UMAP embedding graph (McInnes et al., 2018) to understand classification clusters, a word salience map that can be updated as researchers alter textual entries in near real time, a set of tools to understand word frequency and importance based on the clusters in the UMAP embedding graph, and a set of traditional confusion matrix analysis tools.

97 MATHEMATICS AND COMPUTING↗

CTT: Tools for Fine Alignment of Flash X-ray Systems

The CTT code is a compilation of the python code that was prototyped in the interest of making a method for fine alignment of Flash X-ray Systems at the lab. It contains python code for interacting with LTT and running optimization loops using LTT simulations or ray tracing with RaySpace. It Includes classes for creating phantom objects and modular geometry objects in the simulations. It allows one to generate a random phantom that has been optimized to stay with a certain cubic volume and maximize the minimum distance between any two ball phantom centers in all projections. It was primarily made to work on ball phantoms which were simulated as Teflon spheres. It allows the alignment from some nominal position to some displaced position to simulate recovery of a real geometry from the nominal geometry of the system. Fine alignment can be done with the projections in LTT while a rough alignment is faster using rayspace. If rayspace works well for the use case it should be preferred since it is considerably faster and less resource intensive in general. Some Notes about using this code is that one will have to edit the imports for the files to get to the correct LTT path, LTT GUI path and to the CTT path when importing. This was made by using anaconda with python 3 on windows 10. The LTT code was stored in a anaconda environment which seemed to help the python find the LTT although it shouldn’t be necessary if you append the path in your code using sys.path.append(r'add the path you want here’). The sys.path.append method is a quick way to give your python code access to a given folder when running it (such as LTT or CTT). Note that since the code was originally made with paths for a specific machine that a new user will have to edit those paths to make it work in all the files that use the old paths. This is somewhat tedious but will be required to run the code on a new machine. The methodology used to run and make these notebooks starts with opening a command prompt as administrator in windows 10. After this one would activate the anaconda environment in the appropriate directory using “conda activate myenv” in the command prompt. After this open a jupyter-notebook using the keyword “jupyter-notebook". After that a notebook should open in a browser. Note that some libraries used may not come with anaconda so those may have to be installed. There shouldn’t be much though since the main things used are scipy, numpy, matplotlib, and LTT. LTTQuicksetup also requires some paths that will be specific to the computer so that should be changed as well.

42 ENGINEERING↗

Summary of NDC Capacity Building Workshop and Regional Seismic Travel Time (RSTT) in combination with Data Sharing and Integration Training

The NNSA Seismic Cooperation Program (SCP) sponsored Stephen Myers (LLNL), Michael Begnaud (LANL), Brian Young (SNL) and Istvan Bondar (Research Center for Astronomy and Earth Sciences, Hungary) to serve as a presenters/trainers at the “NDC Capacity Building Workshop and Regional Seismic Travel Time (RSTT) in combination with Data Sharing and Integration Training” September 4-8 2022 in Muscat, Oman (See Appendix A for the agenda). The workshop and training (workshop from here forward) was organized by the Comprehensive Nuclear-Test-Ban Treaty Organization (CTBTO) Provisional Technical Secretariat (PTS). The first half of the week was devoted to NDC workshop activities, and the second half was devoted to RSTT training. Fifty-five participants from 27 countries and the CTBTO-PTS attended the 5-day workshop (See Appendix B for list of participants and countries of origin). Presentations from the PTS described the International Monitoring System (IMS), International Data Centre (IDC) products, and metrics of regional data utilization. Contributed presentations from each country’s scientists included descriptions of regional and national networks, methods of data analysis, and needs for material and technical assistance. Training included an overview of the RSTT method and instruction on how to locate seismic events with the iLoc program, which utilizes RSTT travel times to reduce bias in event location estimates. Methods of seismic tomography and the need for a high-quality tomographic set, including seismological “ground truth”, were emphasized. Seismological “ground truth” or “GT” is a term that has come to mean both events with known location and events with well-characterized locations that are estimated using seismological data, typically with epicenter accuracy of 5 km or better. Notably, the instructional platform has migrated from UNIX shell scripts to Jupyter Notebooks. Jupyter Notebooks have the advantage being more visually intuitive, including display of graphics within the notebook. Each notebook includes every processing step that participants need to reproduce the entire exercise.

58 GEOSCIENCES↗

Supporting Greater Interactivity in the IPython Visualization Ecosystem

Interactive visualizations are invaluable tools for building intuition and supporting rapid exploration of datasets and models. Numerous libraries in Python support interactivity, and workflows that combine Jupyter and IPyWidgets in particular make it straightforward to build data analysis tools on the fly. However, the field is missing the ability to arbitrarily overlay widgets and plots on top of others to support more flexible details-on-demand techniques. This work discusses some limitations of the base IPyWidgets library, explains the benefits of IPyVuetify and how it addresses these limitations, and finally presents a new open-source solution that builds on IPyVuetify to provide easily integrated widget overlays in Jupyter.

Martindale, Nathan↗

Automating Surface Attitude Positioning and Pointing Operations for Mars 2020

The Surface Attitude Positioning and Pointing (SAPP) subsystem of the Mars Perseverance rover keeps track of the rover’s position and attitude on the surface of Mars. The SAPP Downlink Engineering Operations team members receive data from the rover on a daily basis. They must interpret the data to make sure the rover is staying safe and to support uplink planning. The SAPP team keeps track of the error growth in the rover’s attitude estimate due to noise in the Rover Inertial Measurement Unit’s (RIMU) gyroscopes used to propagate that attitude estimate whenever the rover is moving. Whenever this error grows to a particular threshold, SAPP is responsible for updating the onboard attitude knowledge using the RIMU’s accelerometers to estimate rover roll and pitch and sun imaging to estimate rover yaw, thereby reducing this attitude estimation error. Accurate attitude estimation is required so that the rover can successfully point its High Gain Antenna (HGA) to receive information from Earth and as a backup to the Mars orbiters used for sending data from the rover to Earth, point instruments on its Remote Sensing Mast (RSM), and support safe movement and placement of instruments by the rover’s ARM relative to the Martian surface. The Mars 2020 Engineering Operations team has been working to increase the operational efficiency of the mission and eventually move to a five-hour timeline for daily operations. In pursuit of this goal, the SAPP Engineering Operations team has automated their downlink process by developing a centralized Jupyter notebook to analyze the data received daily from the rover. The SAPP downlink Jupyter notebook automatically collects the data relevant to the SAPP subsystem and visualizes this information in plots and tables that can be easily read by downlink operators to aid them in assessing the status of the subsystem. Various Application Programming Interfaces (APIs) have been incorporated into the downlink daily notebook to automate the collection and posting of data, such as gathering and posting data products to the cloud. The SAPP team has also developed a SAPP downlink software library that includes functions to aid the notebook in processing data. In addition to assessing the SAPP subsystem on a daily basis, operators need to assess the long-term trending behavior of the subsystem over time. An automated trending process has been developed to collect information from the daily notebooks in order to plot and analyze that data in a centralized place. These daily and trending processes have expedited the SAPP downlink assessment and laid the groundwork to completely automate the SAPP downlink process so that SAPP operators are unnecessary unless something unexpected occurs. This paper will provide an overview of the functions that the SAPP subsystem carries out on a daily basis, and will then dive into the automations that have been developed for daily and trending downlink assessment. An assessment of the downlink efficiency will be provided, along with a summary of lessons learned and work to go. Finally, the authors will discuss how these types of automated spacecraft health assessments could be more broadly used within mission operations.

Zarifian, Anais↗

Open-source Numerical Modeling of Solidification Cracking Susceptibility: Application to Refractory Alloy Systems

Introduction. Alloys such as aluminum, nickel-base, and austenitic stainless steels are susceptible to solidification cracking during welding and 3D printing. Compositional optimization is one method used to effectively mitigate solidification cracking of those alloy systems. With the surge in hypersonic and in-space propulsion activities, refractory metals (Nb, Mo, Ta, W, and Re) and their alloy derivatives are increasing in importance due to their extreme high melting point and retention of high-temperature strength; however, their chemistry was most typically optimized to promote ductility during mechanical operations such as drawing and forming. Welding of such alloys has been a challenge due to a number of issues including solidification cracking, atmospheric contamination (O, C, and N), as well as a shift in ductile-to-brittle transition to higher temperature following grain growth induced by welding. Compositional optimization of refractory alloys for solidification cracking resistance in particular is desirable as their usage increases with the advent of advanced manufacturing methods such as 3D printing. This work evaluates the effect of compositional variation in refractory metal systems on the solidification cracking susceptibility with the goals of optimizing existing alloys and joining process techniques, and formulating new alloys with increased solidification cracking resistance. Experimental Procedures. A python code was developed in a Jupyter notebook environment (Michael and Sowards, 2023) to facilitate the calculation of crack susceptibility index proposed by Kou (2015). Composition is entered as a single point, or as a 1-D or 2-D array. The notebook calls pycalphad (Otis and Liu, 2017 and Bocklund et al, 2020) to calculate the evolution of fraction solid as a function of temperature (under either Scheil or equilibrium assumptions) and then evaluates steepness of the fraction solid curve near the terminal stage of solidification to predict solidification cracking resistance. Open source thermodynamic databases available at online repositories are used (van de Walle). The process is setup in an automated fashion to generate plots that show variation in solidification cracking susceptibility according to composition on 1-D line plots or 2-D contour plots. The Jupyter notebook and crack susceptibility algorithm was also integrated with a widely used commercial CALPHAD code for validation and alloy exploration. Results and Discussion. The crack susceptibility model was first validated against a series of refractory alloy compositions evaluated in past work which utilized a specialized Varestraint test built inside a vacuum chamber environment (Lessman and Gold, 1971). The alloys tested in the Varestraint apparatus included T-111 (Ta-8W-2Hf), ASTAR-811C (Ta-8W-1Re-0.7Hf-0.025C), FS-85 (Nb-27Ta-10W-1Zr), T-222 (Ta-9.6W-2.4Hf-0.01C), Ta-10W, B-66 (Nb-5Mo-5V-1Zr), and SCb-291 (Nb-10W-10Ta). The initial test of the model showed a strong correlation with empirical Varestraint data, i.e., a Spearman rank correlation between model predictions and hot cracking measurements was observed to be greater than 0.8. Following the validation, a set of refractory metal binary mixtures was investigated to evaluate sensitivity of Nb, Mo, W, and Ta to C, N, and O content. A series of plots were produced that suggest ppmw ranges of C, N, and O where solidification cracking increases significantly and reaches a maximum. Also comparative ranking of each primary refractory metal to each interstitial was produced. For example C produces greater cracking response in Mo whereas O produces greater cracking response in Ta and Nb. Such compositional values have utility in setting limits on pickup of these interstitial elements during welding and printing rather than using a one-size-fits-all approach. Furthermore, the results have use in determining additive powder recycling requirements, which is especially pertinent for refractory metal powders due to their high cost compared to conventional alloys. Another application created thousands of hypothetical alloys within the nominal specified composition range of two widely used refractory alloys C103 (Nb-10Hf-1Ti) and TZM (Mo-0.5Ti-0.1Zr). The cracking index was calculated for the alloys and results were fed into machine learning regression techniques including Multiple Linear Regression, Ridge Regression, and Lasso Regression to determine relative potency each alloying element had on computed solidification cracking index. A series of linear equations were produced that relate composition of C103 and TZM to solidification cracking index. The crack susceptibility of C103 for example is described by an equation of the form: cracking index ~ O + 0.667*C + 0.635*N + 0.00037*Ta – 0.0008*Hf (in wt.%) From that equation, it is clear that O has strong propensity to induce solidification cracking. Interestingly, Hf is shown to reduce calculated cracking response. Finally, realizing the potential of this method to discover new refractory alloy formulations across the period table that have low solidification cracking sensitivity, the code was applied to new untested alloy systems including W-Zr-C, W-Ta-C, and others. Conclusions. In summary, an open source numerical method has been developed using Python code to calculate Kou’s crack susceptibility index. The method was applied to refractory metals which are inherently difficult to study from a weldability testing standpoint since inert shielding gas is not sufficient and welding is typically done in vacuum, especially in light of findings presented here where oxygen has profound influence on solidification cracking. This work revealed the effect of compositional variations on a series of refractory metals and showed the framework defined here will be useful in 1) the development of new alloys that have improved weldability and 3D printability, 2) placing compositional limits on existing alloys, and 3) ensuring adequate controls of manufacturing processes such as 3D printing where powder reuse is critical. Keywords. pycalphad; Python; refractory metals; solidification cracking. References. B. Bocklund et. al. (2020) http://doi.org/10.5281/zenodo.3630657. S. Kou. (2015) https://doi.org/10.1016/j.actamat.2015.01.034. G.G. Lessmann and R.E. Gold. Welding Journal, issue 1, pp. 1-s – 8-s (1971). F.N. Michael and J.W. Sowards. NASA/TM-20230002218 (2023). R. Otis and Z.-K. Liu. (2017) http://doi.org/10.5334/jors.140. A. Van de Wallle et. al. (2018) https://doi.org/10.1016/j.calphad.2018.04.003.

pycalphad↗