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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Large Eddy Simulation (LES) of Particle-Laden Temporal Mixing Layers

High-fidelity models of plume-regolith interaction are difficult to develop because of the widely disparate flow conditions that exist in this process. The gas in the core of a rocket plume can often be modeled as a time-dependent, high-temperature, turbulent, reacting continuum flow. However, due to the vacuum conditions on the lunar surface, the mean molecular path in the outer parts of the plume is too long for the continuum assumption to remain valid. Molecular methods are better suited to model this region of the flow. Finally, granular and multiphase flow models must be employed to describe the dust and debris that are displaced from the surface, as well as how a crater is formed in the regolith. At present, standard commercial CFD (computational fluid dynamics) software is not capable of coupling each of these flow regimes to provide an accurate representation of this flow process, necessitating the development of custom software. This software solves the fluid-flow-governing equations in an Eulerian framework, coupled with the particle transport equations that are solved in a Lagrangian framework. It uses a fourth-order explicit Runge-Kutta scheme for temporal integration, an eighth-order central finite differencing scheme for spatial discretization. The non-linear terms in the governing equations are recast in cubic skew symmetric form to reduce aliasing error. The second derivative viscous terms are computed using eighth-order narrow stencils that provide better diffusion for the highest resolved wave numbers. A fourth-order Lagrange interpolation procedure is used to obtain gas-phase variable values at the particle locations.

Bellan, Josette↗
NASA NTRS2015

NASA Data Acquisition System Software Development for Rocket Propulsion Test Facilities

Current NASA propulsion test facilities include Stennis Space Center in Mississippi, Marshall Space Flight Center in Alabama, Plum Brook Station in Ohio, and White Sands Test Facility in New Mexico. Within and across these centers, a diverse set of data acquisition systems exist with different hardware and software platforms. The NASA Data Acquisition System (NDAS) is a software suite designed to operate and control many critical aspects of rocket engine testing. The software suite combines real-time data visualization, data recording to a variety formats, short-term and long-term acquisition system calibration capabilities, test stand configuration control, and a variety of data post-processing capabilities. Additionally, data stream conversion functions exist to translate test facility data streams to and from downstream systems, including engine customer systems. The primary design goals for NDAS are flexibility, extensibility, and modularity. Providing a common user interface for a variety of hardware platforms helps drive consistency and error reduction during testing. In addition, with an understanding that test facilities have different requirements and setups, the software is designed to be modular. One engine program may require real-time displays and data recording; others may require more complex data stream conversion, measurement filtering, or test stand configuration management. The NDAS suite allows test facilities to choose which components to use based on their specific needs. The NDAS code is primarily written in LabVIEW, a graphical, data-flow driven language. Although LabVIEW is a general-purpose programming language; large-scale software development in the language is relatively rare compared to more commonly used languages. The NDAS software suite also makes extensive use of a new, advanced development framework called the Actor Framework. The Actor Framework provides a level of code reuse and extensibility that has previously been difficult to achieve using LabVIEW. The

Herbert, Phillip W., Sr.↗
NASA NTRSDate not supplied

Integrated System for Autonomous and Adaptive Caretaking (ISAAC): Phase 1 Low-Fidelity Demo

This presentation describes the ISAAC phase 1 low-fidelity demonstration results. The demonstration satisfied the milestone from the Gateway-ISAAC Memorandum of Understanding to "Demonstrate spatial and logical data registration between robotics and spacecraft". It integrated many new ISAAC components, including a spatially linked model, Astrobee multi-sensor mapping, and an integrated data interface. It advanced ISAAC key performance parameters related to mapping, in a lab setting. Areas for phase 1 forward work include: improve maturity toward the high-fidelity demo on the ISS; demonstrate mapping with more sensor modalities; expand initial anomaly detection implementation into a flexible framework with multiple detection algorithms for different tasks; begin open source software release process for releasable ISAAC components.

robotics↗
NASA NTRSDate not supplied

Design Under Uncertainty for Conceptual Aircraft Design Leveraging Analytical Gradients

The purpose of this paper is to extend previously demonstrated methodologies for design under uncertainty, leveraging analytical gradients to higher fidelity analysis for use in conceptual aircraft design. Previous work developed methods to generate analytical derivatives through polynomial chaos expansion, eliminating the need to estimate derivatives via complex step or finite difference. In this research, the authors build upon the methods to include physics-based aircraft design codes for aircraft design under uncertainty. This extends the previous work’s case study, which employed analytical aerodynamics and Breguet range estimations for wing design, to a higher fidelity level. In addition, this work extends previous work on interface development between the Uncertainty Quantification with Polynomial Chaos Expansion (UQPCE) software and Model-Based Systems Analysis and Engineering (MBSA&E) frameworks. This paper will discuss the development work necessary to perform multidisciplinary design under uncertainty as well as demonstrate the mechanics of interfacing UQPCE and conceptual aircraft design tools such as NASA’s Aviary code. In a case study, a conceptual aircraft design under uncertainty was conducted and compared against a traditional deterministic design. When given information about the uncertainty space from UQPCE, the optimizer was able to shape the output distribution and produce a more robust design

UQ↗
NASA NTRSDate not supplied

Design Under Uncertainty for Conceptual Aircraft Design Leveraging Analytical Gradients

The purpose of this paper is to extend previously demonstrated methodologies for design under uncertainty, leveraging analytical gradients to higher fidelity analysis for use in conceptual aircraft design. Previous work developed methods to generate analytical derivatives through polynomial chaos expansion, eliminating the need to estimate derivatives via complex step or finite difference. In this research, the authors build upon the methods to include physics-based aircraft design codes for aircraft design under uncertainty. This extends the previous work’s case study, which employed analytical aerodynamics and Breguet range estimations for wing design, to a higher fidelity level. In addition, this work extends previous work on interface development between the Uncertainty Quantification with Polynomial Chaos Expansion (UQPCE) software and Model-Based Systems Analysis and Engineering (MBSA&E) frameworks. This paper will discuss the development work necessary to perform multidisciplinary design under uncertainty as well as demonstrate the mechanics of interfacing UQPCE and conceptual aircraft design tools such as NASA’s Aviary code. In a case study, a conceptual aircraft design under uncertainty was conducted and compared against a traditional deterministic design. When given information about the uncertainty space from UQPCE, the optimizer was able to shape the output distribution and produce a more robust design.

UQ↗
DOE OSTI2021

The Corrected Distortion model for Lagrangian spray simulation of transcritical fuel injection

In this work, we present a detailed implementation and validation of the droplet modeling framework proposed by Dahms and Oefelein (2016) into the engine commercial CFD software CONVERGE using the User Defined Function (UDF) interface. The model accounts for the nonlinear deformation and oscillation experienced by liquid spray droplet injected into high pressure and temperature. Lagrangian spray simulations of Engine Combustion Network (ECN) Spray A are performed. Model validation against standard experimental measurements of liquid velocity, vapor mixture fraction is conducted. To perform more rigorous model validation, new experimental measurements based on Diffused Back Illumination (DBI) are introduced. The new measurements are processed for Projected Liquid Volume (PLV), which offers as close as possible one-to-one model validation for liquid penetration while offering new insights into the spray physics. Comparison with a One-D model based on adiabatic mixing theory by Siebers (1999) and Desantes et al. (2007) are also conducted. Through these model validation exercises, it is shown that the new framework improves liquid-phase penetration predictions, following a tendency for enhanced evaporation, compared to the standard approach for both Reynolds Average Navier Stokes (RANS) and Large Eddy Simulation (LES). Additionally, at the liquid length, maximum mixture fraction values predicted by the new approach are in good agreement those of an adiabatic mixing model. Qualitative analysis of the spray behaviors during the early stage of the injection process reveals that the proposed framework predicts significant increase in droplet evaporation rate with lower drop drag compared to the current standard approach.

42 ENGINEERING↗
NASA NTRS2003

CLARAty: an architecture for reusable robotic software

In this article, we will present an overview of the Coupled Layered Architecture for Robotic Autonomy. CLARAty develops a framework for generic and reusable robotic components that can be adapted to a number of heterogeneous robot platforms.

robotic↗
NASA NTRS1991

NASA software documentation standard software engineering program

The NASA Software Documentation Standard (hereinafter referred to as Standard) can be applied to the documentation of all NASA software. This Standard is limited to documentation format and content requirements. It does not mandate specific management, engineering, or assurance standards or techniques. This Standard defines the format and content of documentation for software acquisition, development, and sustaining engineering. Format requirements address where information shall be recorded and content requirements address what information shall be recorded. This Standard provides a framework to allow consistency of documentation across NASA and visibility into the completeness of project documentation. This basic framework consists of four major sections (or volumes). The Management Plan contains all planning and business aspects of a software project, including engineering and assurance planning. The Product Specification contains all technical engineering information, including software requirements and design. The Assurance and Test Procedures contains all technical assurance information, including Test, Quality Assurance (QA), and Verification and Validation (V&V). The Management, Engineering, and Assurance Reports is the library and/or listing of all project reports.

Source record↗
NASA NTRS2020

Blackbird: Object-Oriented Planning, Simulation, and Sequencing Framework Used by Multiple Missions

Every JPL flight mission relies on activity planning and sequence generation software to perform operations. Most such tools in use at JPL and elsewhere use attribute-based schemas or domain-specific languages (DSLs) to define activities. This reliance poses user training, software maintenance, performance, and other challenges. To solve this problem for future missions, a new software called Blackbird was developed which allows engineers to specify behavior in standard Java. The new code base has over an order of magnitude fewer lines of code than other JPL planning software, since no DSL or schema interpreter is needed. The use of Java for defining activities also allows mission adapters to debug their code in an integrated development environment, seamlessly call external libraries, and set up truly multimission models. These efficiency gains have significantly reduced the amount of development effort required to support the software. This paper discusses Blackbird’s design, principles, and use cases.

Lawler, Christopher↗
NASA NTRS2026

Thermoplastic Matrix Composite Design for Cryotanks Using Multiscale Modeling and Bayesian Optimization

Designing lightweight, robust cryogenic storage tanks is critical for future launch vehicles, in-space propellant storage, and hydrogen powered aircraft. This work presents a multiscale modeling and Bayesian optimization framework for the design of thermoplastic matrix composite cryotanks. Molecular dynamics simulations are first used to determine temperature-dependent constituent properties for candidate thermoplastic matrices, which are homogenized to the lamina scale using NASA’s Multiscale Analysis Tool (NASMAT). These lamina properties, in combination with laminate family generation rules, are evaluated in HyperX structural optimization software to identify stacking sequences that meet all cryogenic load requirements. A Bayesian optimization framework is applied, with HyperX in the loop (via the HyperX API) to efficiently search across material and laminate design variables, yielding an optimized cryotank configuration with significant reductions in design cycle time compared to exhaustive search approaches.

thermoplastics↗
DOE OSTI2020

Heterogeneous Reconstruction of Tracks and Primary Vertices With the CMS Pixel Tracker

The High-Luminosity upgrade of the Large Hadron Collider (LHC) will see the accelerator reach an instantaneous luminosity of 7 × 10 34 cm −2 s −1 with an average pileup of 200 proton-proton collisions. These conditions will pose an unprecedented challenge to the online and offline reconstruction software developed by the experiments. The computational complexity will exceed by far the expected increase in processing power for conventional CPUs, demanding an alternative approach. Industry and High-Performance Computing (HPC) centers are successfully using heterogeneous computing platforms to achieve higher throughput and better energy efficiency by matching each job to the most appropriate architecture. In this paper we will describe the results of a heterogeneous implementation of pixel tracks and vertices reconstruction chain on Graphics Processing Units (GPUs). The framework has been designed and developed to be integrated in the CMS reconstruction software, CMSSW. The speed up achieved by leveraging GPUs allows for more complex algorithms to be executed, obtaining better physics output and a higher throughput.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2017

GEOS Atmospheric Model: Challenges at Exascale

The Goddard Earth Observing System (GEOS) model at NASA's Global Modeling and Assimilation Office (GMAO) is used to simulate the multi-scale variability of the Earth's weather and climate, and is used primarily to assimilate conventional and satellite-based observations for weather forecasting and reanalysis. In addition, assimilations coupled to an ocean model are used for longer-term forecasting (e.g., El Nino) on seasonal to interannual times-scales. The GMAO's research activities, including system development, focus on numerous time and space scales, as detailed on the GMAO website, where they are tabbed under five major themes: Weather Analysis and Prediction; Seasonal-Decadal Analysis and Prediction; Reanalysis; Global Mesoscale Modeling, and Observing System Science. A brief description of the GEOS systems can also be found at the GMAO website. GEOS executes as a collection of earth system components connected through the Earth System Modeling Framework (ESMF). The ESMF layer is supplemented with the MAPL (Modeling, Analysis, and Prediction Layer) software toolkit developed at the GMAO, which facilitates the organization of the computational components into a hierarchical architecture. GEOS systems run in parallel using a horizontal decomposition of the Earth's sphere into processing elements (PEs). Communication between PEs is primarily through a message passing framework, using the message passing interface (MPI), and through explicit use of node-level shared memory access via the SHMEM (Symmetric Hierarchical Memory access) protocol. Production GEOS weather prediction systems currently run at 12.5-kilometer horizontal resolution with 72 vertical levels decomposed into PEs associated with 5,400 MPI processes. Research GEOS systems run at resolutions as fine as 1.5 kilometers globally using as many as 30,000 MPI processes. Looking forward, these systems can be expected to see a 2 times increase in horizontal resolution every two to three years, as well as less frequent increases in vertical resolution. Coupling these resolution changes with increases in complexity, the computational demands on the GEOS production and research systems should easily increase 100-fold over the next five years. Currently, our 12.5 kilometer weather prediction system narrowly meets the time-to-solution demands of a near-real-time production system. Work is now in progress to take advantage of a hybrid MPI-OpenMP parallelism strategy, in an attempt to achieve a modest two-fold speed-up to accommodate an immediate demand due to increased scientific complexity and an increase in vertical resolution. Pursuing demands that require a 10- to 100-fold increases or more, however, would require a detailed exploration of the computational profile of GEOS, as well as targeted solutions using more advanced high-performance computing technologies. Increased computing demands of 100-fold will be required within five years based on anticipated changes in the GEOS production systems, increases of 1000-fold can be anticipated over the next ten years.

ESMF↗
NASA NTRS1992

Recommendations for a service framework to access astronomical archives

There are a large number of astronomical archives and catalogs on-line for network access, with many different user interfaces and features. Some systems are moving towards distributed access, supplying users with client software for their home sites which connects to servers at the archive site. Many of the issues involved in defining a standard framework of services that archive/catalog suppliers can use to achieve a basic level of interoperability are described. Such a framework would simplify the development of client and server programs to access the wide variety of astronomical archive systems. The primary services that are supplied by current systems include: catalog browsing, dataset retrieval, name resolution, and data analysis. The following issues (and probably more) need to be considered in establishing a standard set of client/server interfaces and protocols: Archive Access - dataset retrieval, delivery, file formats, data browsing, analysis, etc.; Catalog Access - database management systems, query languages, data formats, synchronous/asynchronous mode of operation, etc.; Interoperability - transaction/message protocols, distributed processing mechanisms (DCE, ONC/SunRPC, etc), networking protocols, etc.; Security - user registration, authorization/authentication mechanisms, etc.; Service Directory - service registration, lookup, port/task mapping, parameters, etc.; Software - public vs proprietary, client/server software, standard interfaces to client/server functions, software distribution, operating system portability, data portability, etc. Several archive/catalog groups, notably the Astrophysics Data System (ADS), are already working in many of these areas. In the process of developing StarView, which is the user interface to the Space Telescope Data Archive and Distribution Service (ST-DADS), these issues and the work of others were analyzed. A framework of standard interfaces for accessing services on any archive system which would benefit archive user and supplier alike is proposed.

Travisano, J. J.↗
DOE OSTI2023

An Integrated Framework for Risk Assessment of Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants: Methodology Refinement and Exploration

This report documents activities performed by Idaho National Laboratory (INL) during Fiscal Year (FY) 2023 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, digital instrumentation and control (DI&C) risk assessment project. In FY 2019, the RISA Pathway initiated a project to develop a risk assessment strategy for delivering a technical basis to support effective, and secure DI&C technologies for digital upgrades/designs. A risk assessment-informed framework was proposed for this strategy, which aims to (1) provide a best-estimate, risk informed capability to quantitatively estimate the safety margin obtained from plant modernization, especially for safety-related DI&C systems, (2) support and supplement existing risk informed DI&C design guides by providing quantitative risk information and evidence, (3) offer a capability of design architecture evaluation of various DI&C systems, (4) assure the long-term safety and reliability of safety-related DI&C systems, and (5) reduce uncertainty in costs and support integration of DI&C systems in the plant. To achieve these technical goals, the LWRS-developed framework provides a means to address relevant technical issues by: (1) defining a risk informed analysis process for DI&C upgrade that integrates hazard analysis, reliability analysis, and consequence analysis, (2) applying risk informed tools to address common cause failures (CCFs) and quantify corresponding failure probabilities for DI&C technologies, particularly software CCFs, (3) evaluating the impact of digital failures at the component level, system level, and plant level, and (4) providing insights and suggestions on designs to manage the risks, thus to support the development and deployment of advanced DI&C technologies in nuclear power plants (NPPs). Adding diversity within a system or components is the primary means to eliminate and mitigate CCFs, but diversity also increases system complexity and may not address all sources of systematic failures. Optimization of diversity and redundancy applications for the safety-critical DI&C systems remains a challenge. To deal with the technical issues in addressing potential software CCFs in safety-related DI&C systems of NPPs and supporting relevant design optimization, the proposed framework provides: (a) A best-estimate, risk informed capability to address new technical digital issues quantitatively, focusing on software CCFs in safety-related DI&C systems of NPPs; (b) A common and a modularized platform for DI&C designers, software developers, cybersecurity analysts, and plant engineers to predict and prevent risk in the early design stage of DI&C systems; (c) Technical bases and risk informed insights to assist users address the risk informed alternatives for evaluation of CCFs in safety-related DI&C systems of NPPs; and (d) A risk informed tool that offers a capability of design architecture evaluation of various DI&C systems to support system design decisions in diversity and redundancy applications. The research and development efforts of this project in FY 2023 are focused on refining current methods on software CCF modeling and estimation and exploring additional innovative approaches to risk assessment of DI&C systems to enable a more comprehensive and complete assessment of various safety-related DI&C design architectures. The primary audience of this report are DI&C designers, engineers, and probabilistic risk assessment (PRA) practitioners. This includes stakeholders, such as the nuclear utilities and regulators who consider the deployment and upgrade of DI&C systems, DI&C software developers and reviewers, and cybersecurity specialists. It should be noted that all the analyses are performed for the demonstration of the methodology, not for the evaluation of an actual digital control system. Results are obtained based on limited design information and testing data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2002

A Facility and Architecture for Autonomy Research

Autonomy is a key enabling factor in the advancement of the remote robotic exploration. There is currently a large gap between autonomy software at the research level and software that is ready for insertion into near-term space missions. The Mission Simulation Facility (MST) will bridge this gap by providing a simulation framework and suite of simulation tools to support research in autonomy for remote exploration. This system will allow developers of autonomy software to test their models in a high-fidelity simulation and evaluate their system's performance against a set of integrated, standardized simulations. The Mission Simulation ToolKit (MST) uses a distributed architecture with a communication layer that is built on top of the standardized High Level Architecture (HLA). This architecture enables the use of existing high fidelity models, allows mixing simulation components from various computing platforms and enforces the use of a standardized high-level interface among components. The components needed to achieve a realistic simulation can be grouped into four categories: environment generation (terrain, environmental features), robotic platform behavior (robot dynamics), instrument models (camera/spectrometer/etc.), and data analysis. The MST will provide basic components in these areas but allows users to plug-in easily any refined model by means of a communication protocol. Finally, a description file defines the robot and environment parameters for easy configuration and ensures that all the simulation models share the same information.

Pisanich, Greg↗
NASA NTRS2026

Integrated Computational Materials Engineering (ICME) Capability Maturity Levels for Ecosystems Enabling Digital Transformation

Digital engineering (DE) and integrated computational materials engineering (ICME) are widely recognized as critical enablers of faster, more affordable, and more reliable aerospace systems. However, many organizations have struggled to realize the promised return on investment (ROI) from digital initiatives. A primary reason is the absence of a shared, decision-focused framework that distinguishes simple digitization of existing workflows from true digital transformation that fundamentally changes how engineering decisions are made. This paper introduces an ICME capability maturity framework that fills this gap. The framework defines six cumulative ICME capability maturity levels (CMLs), explicitly tied to decision authority, engineering integration, optimization, and uncertainty management across material, process, structure, and performance scales. It is designed to complement established readiness metrics such as technology readiness levels (TRLs), manufacturing readiness levels (MRLs), and integration readiness levels (IRLs), by addressing a missing dimension: the conditions required for model-informed decision authority across scales. A unifying figure and capability table illustrate the six-level ICME Capability Maturity Framework, showing how organizations progress from digitization—with limited or negative ROI—to true digital transformation, where ICME-enabled workflows deliver measurable improvements in decision quality, cycle time, risk reduction, and reuse. The framework is intended for both technical practitioners and executive leadership, providing a common language to assess current state, guide roadmaps, align software ecosystem investments, and set realistic expectations for digital transformation outcomes. A regulatory-relevant statement clarifying the relationship between ICME capability and existing certification frameworks is provided.

ICME↗
NASA NTRS2011

Generic, Extensible, Configurable Push-Pull Framework for Large-Scale Science Missions

The push-pull framework was developed in hopes that an infrastructure would be created that could literally connect to any given remote site, and (given a set of restrictions) download files from that remote site based on those restrictions. The Cataloging and Archiving Service (CAS) has recently been re-architected and re-factored in its canonical services, including file management, workflow management, and resource management. Additionally, a generic CAS Crawling Framework was built based on motivation from Apache s open-source search engine project called Nutch. Nutch is an Apache effort to provide search engine services (akin to Google), including crawling, parsing, content analysis, and indexing. It has produced several stable software releases, and is currently used in production services at companies such as Yahoo, and at NASA's Planetary Data System. The CAS Crawling Framework supports many of the Nutch Crawler's generic services, including metadata extraction, crawling, and ingestion. However, one service that was not ported over from Nutch is a generic protocol layer service that allows the Nutch crawler to obtain content using protocol plug-ins that download content using implementations of remote protocols, such as HTTP, FTP, WinNT file system, HTTPS, etc. Such a generic protocol layer would greatly aid in the CAS Crawling Framework, as the layer would allow the framework to generically obtain content (i.e., data products) from remote sites using protocols such as FTP and others. Augmented with this capability, the Orbiting Carbon Observatory (OCO) and NPP (NPOESS Preparatory Project) Sounder PEATE (Product Evaluation and Analysis Tools Elements) would be provided with an infrastructure to support generic FTP-based pull access to remote data products, obviating the need for any specialized software outside of the context of their existing process control systems. This extensible configurable framework was created in Java, and allows the use of different underlying communication middleware (at present, both XMLRPC, and RMI). In addition, the framework is entirely suitable in a multi-mission environment and is supporting both NPP Sounder PEATE and the OCO Mission. Both systems involve tasks such as high-throughput job processing, terabyte-scale data management, and science computing facilities. NPP Sounder PEATE is already using the push-pull framework to accept hundreds of gigabytes of IASI (infrared atmospheric sounding interferometer) data, and is in preparation to accept CRIMS (Cross-track Infrared Microwave Sounding Suite) data. OCO will leverage the framework to download MODIS, CloudSat, and other ancillary data products for use in the high-performance Level 2 Science Algorithm. The National Cancer Institute is also evaluating the framework for use in sharing and disseminating cancer research data through its Early Detection Research Network (EDRN).

Foster, Brian M.↗
DOE OSTI2025

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

There is a growing need in the simulation community for software that provides a transparent, reproducible, usable, and extensible (TRUE) Monte Carlo (MC) simulation framework employing energies from ab initio methods and machine-learning interatomic potentials (MLIPs). We introduce a Python library (ASE-MC) that adds Monte Carlo functionality to the Atomic Simulation Environment (ASE) package. Now, we can combine the powerful tools used to build systems and perform ab initio and MLIP in ASE with MC simulation algorithms to sample the configurational space with a concise Python script. After presenting the design philosophy, we demonstrate the flexibility of our approach using selected examples. These example simulations include liquid water described with a message-passing MLIP in the canonical and isothermal–isobaric ensembles, sampling the characteristic dihedral angle of biphenyl and comparing an MLIP to first-principles calculations, and a grand canonical Monte Carlo simulation of ammonia adsorption on Pt(111). These examples showcase the main features of the software, which include flexibility in the choice of ab initio or MLIP engine, ab initio or MLIP grand canonical MC with cavity bias insertions and deletions, the ability to add custom MC moves to the move set, and how users can condense complex MC workflows into a single Python script. Finally, this library serves as a framework for reproducible Monte Carlo simulations, facilitating easy reproduction of the work and application to new systems.

97 MATHEMATICS AND COMPUTING↗