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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Pathway toward Optical Cycling and Laser Cooling of Functionalized Arenes

Rapid and repeated photon cycling has enabled precision metrology and the development of quantum information systems using atoms and simple molecules. Extending optical cycling to structurally complex molecules would provide new capabilities in these areas, as well as in ultracold chemistry. Increased molecular complexity, however, makes realizing closed optical transitions more difficult. Building on already established strong optical cycling of diatomic, linear triatomic, and symmetric top molecules, recent work has pointed the way to cycling of larger molecules, including phenoxides. The paradigm for these systems is an optical cycling center bonded to a molecular ligand. Theory has suggested that cycling may be extended to even larger ligands, like naphthalene, pyrene, and coronene. For this paper, we study optical excitation and fluorescent vibrational branching of CaO-[illus. chemical structure], SrO-[illus. chemical structure], and CaO-[illus. chemical structure] and find only weak decay to excited vibrational states, indicating a promising path to full quantum control and laser cooling of large arene-based molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A redox-active organic cation for safer metallic lithium-based batteries

Safety concerns have severely impeded the practical application of high-energy-density lithium-based batteries. Dendrite growth and overcharging can lead to particularly catastrophic thermal failure. Here we report an organic cation, trisaminocyclopropenium (TAC), as a bi-functional electrolyte additive to suppress dendrite growth and offer reversible overcharge protection for metallic lithium-based batteries. During the Li plating process, TAC cations with aliphatic chains can form a positively charged electrostatic shield around Li protrusions, repelling the approaching Li + and thereby attaining a more uniform plating. A two times longer cycle life of 300 h at 1 mA cm -2 is achieved in a Li|Li symmetric cell in comparison with the control. During the overcharging process, the redox-active TAC can repeatedly shuttle between two electrodes, maintaining the cell voltage within a safe value. A solid protection of 117 cycles (~1640 h) at 0.2 C with a 100% overcharge is achieved in a LiFePO 4 /Li 4 Ti 5 O 12 cell. This study sheds fresh light on the ability of organic cations to build safer batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

A fault-tolerant neutral-atom architecture for universal quantum computation

Quantum error correction (QEC) is essential for the realization of large-scale quantum computers. However, owing to the complexity of operating on the encoded ‘logical’ qubits, understanding the physical principles for building fault-tolerant quantum devices and combining them into efficient architectures is an outstanding scientific challenge. Here we use reconfigurable arrays of up to 448 neutral atoms to implement the key elements of a universal, fault-tolerant quantum processing architecture and experimentally explore their underlying working mechanisms. We first use surface codes to study how repeated QEC suppresses errors, demonstrating 2.14(13)x below-threshold performance in a four-round characterization circuit by leveraging atom loss detection and machine learning decoding. We then investigate logical entanglement using transversal gates and lattice surgery and extend it to universal logic through transversal teleportation with three-dimensional [[15,1,3]] codes, enabling arbitrary-angle synthesis with polylogarithmic overhead. Finally, we develop mid-circuit qubit reuse16, increasing experimental cycle rates by two orders of magnitude and enabling deep-circuit protocols with dozens of logical qubits and hundreds of logical teleportations with [[7,1,3]] and high-rate [[16,6,4]] codes while maintaining constant internal entropy. Our experiments show key principles for efficient architecture design, involving the interplay between quantum logic and entropy removal, judiciously using physical entanglement in logic gates and magic state generation, and leveraging teleportations for universality and physical qubit reset. These results establish foundations for scalable, universal error-corrected processing and its practical implementation in neutral atom systems.

atomic and molecular physics↗
DOE OSTI2022

Evaluation of the Reliability of Passive Infrared (PIR) Occupancy Sensors for Residential Indoor Lighting

Solid-state lighting (SSL) technologies have penetrated the general illumination market in recent years, largely replacing conventional technologies such as incandescent and fluorescent lighting. Most of the initial excitement about light-emitting diode (LED) sources for SSL devices focused on their energy savings potential resulting from vast improvements in source efficiency and luminous efficacy compared with conventional illumination products. More recently, the focus has shifted toward other aspects of lighting application efficiency, namely intensity effectiveness and spectral efficiency, because of the ease of controlling both the light intensity of LEDs with drive voltage and the color properties of the LED-based illuminators. To capitalize on the energy savings of increased intensity effectiveness and spectral efficiency, a lighting control system (LCS) is often used. While the current penetration of LCSs is relatively modest, it is anticipated that lighting controls (i.e., connected lighting, controls and LED and conventional lighting) could have an installed penetration as higher as 46% by the year 2035, saving an additional 1.3 quads of energy. Despite the large energy savings that can be gained from using LCSs, standard test methods for evaluating sensors employed in LCSs and reliability data of the LCSs and their components are generally lacking. The National Electrical Manufacturers Association (NEMA) developed the only standard, NEMA WD 7-2011 (R2016), to test occupancy and motion sensor performance (herein referred to as “the NEMA protocol”). In a previous U.S. Department of Energy (DOE) effort, some concerns of the NEMA protocol were identified (e.g., strict height and weight limits on test subjects, large amounts of manual effort, sometimes inconsistent repeatability). During the current work, a consistent detection length test (DLT) and a Robotic Sensor Evaluation System (RoboSES) were developed to alleviate some of these concerns. RoboSES acts as a human surrogate by using thermal pads on a mannequin and a remote-controlled mobile base to test a sensor’s field of view (FOV). This report builds on the earlier DOE efforts to understand sensor technologies used in LCSs for general illumination. Specifically, this report describes the optimization of RoboSES, characterizes and establishes test methods to assess the reliability of multiple passive infrared (PIR) sensors, and reports the findings of robustness and reliability testing on two commercial PIR sensors intended for residential applications. The information presented in this report is gained from up to 4,000 hours (hrs) of accelerated stress tests (ASTs).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

EPRI Demonstration of an Autonomous Site Characterization Vehicle - 20523

A substantial effort is applied in performing radiological characterization of structures and land areas during decommissioning of a nuclear facility. This includes multiple surveys of land areas and large structures to support eventual site release under the Multi Agency Survey and Site Investigation Manual (MARSSIM, Reference 1). These surveys are typically performed using manually delivered systems, which is time consuming and labor intensive. Radiological surveys intentionally follow a prescribed protocol with respect to areas covered, scan speeds, responses to elevated readings, required detector offsets, the need for repeat measurements, etc. Based on these attributes, combined with the repetitive effort of performing surveys over large areas, automation of radiological characterization techniques has a high potential to be successful and promises substantial benefit. EPRI has performed a project that resulted in the development and demonstration of an autonomous site characterization system. This EPRI project focused on building surfaces and the surfaces of large land areas as these configurations lend themselves more readily to automated survey. The project included: - Identification of the requirements for an autonomous site characterization system; - A survey of existing control systems that use automation to conduct characterization of structures and land areas. - As no fully adequate systems were identified, a complete system was developed that utilized commercially available detection and analysis systems and a self driving vehicle owned by EPRI. The system was demonstrated at the Kewaunee nuclear power plant site in the fall of 2019. The demonstration included: - Autonomous surveys of floor areas inside the Auxiliary Building at Kewaunee after manually controlled mapping of the survey areas. - For land areas, the vehicle autonomously surveyed areas using travel paths had been preprogrammed onto an internet available map of area. In this case, GPS coordinates from the preprogramming were used for navigation by the vehicles guidance system. This paper summarizes the characterization system development and system demonstration which will also be published in an EPRI report in the first half of 2020. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

An Interface–Type Memristive Device for Artificial Synapse and Neuromorphic Computing

Interface-type (IT) metal/oxide Schottky memristive devices have attracted considerable attention over filament-type (FT) devices for neuromorphic computing because of their uniform, filament-free, and analog resistive switching (RS) characteristics. The most recent IT devices are based on oxygen ions and vacancies movement to alter interfacial Schottky barrier parameters and thereby control RS properties. However, the reliability and stability of these devices have been significantly affected by the undesired diffusion of ionic species. Herein, a reliable interface-dominated memristive device is demonstrated using a simple Au/Nb-doped SrTiO 3 (Nb:STO) Schottky structure. The Au/Nb:STO Schottky barrier modulation by charge trapping and detrapping is responsible for the analog resistive switching characteristics. Because of its interface-controlled RS, the proposed device shows low device-to-device, cell-to-cell, and cycle-to-cycle variability while maintaining high repeatability and stability during endurance and retention tests. Furthermore, the Au/Nb:STO IT memristive device exhibits versatile synaptic functions with an excellent uniformity, programmability, and reliability. A simulated artificial neural network with Au/Nb:STO synapses achieves a high recognition accuracy of 94.72% for large digit recognition from MNIST database. These results suggest that IT resistive switching can be potentially used for artificial synapses to build next-generation neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thoughts on the Kibble–Robinson theory

We revisit the Kibble–Robinson theory, first proposed in 2014 by Kibble and Robinson. This theory significantly simplifies the construction and operation of Kibble balances. We conducted a theoretical investigation of the theory’s assumptions, using a corner cube as the optical target in the interferometer for velocity measurement. We find that it is advantageous to build a mechanism whose output has minimal rotation and horizontal motion. For balances with relative uncertainty targets below $1\times10^{-6}$, the mass pan and the optical target should be suspended from a common gimbal so they have the same vertical velocity and no rotation. In this case, the measurement bias due to Abbe offset is minimized, and the bias due to corner loading is repeatable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Better Buildings Workforce Accelerator – Technical Assistance Project: Northwest Energy Efficiency Council – A Replicable Analysis for Building Operator Certification Diversity, Equity, and Inclusion Objectives

The Northwest Energy Efficiency Council (NEEC) requested technical assistance through the U.S. Department of Energy (DOE) Better Buildings Workforce Accelerator (BBWA) program, with the objective of developing a replicable analytical approach to understanding Building Operator Certification (BOC) program participants and measure progress towards diversity, equity, and inclusion objectives. The technical assistance advances NEEC’s progress towards their goal of recruiting more diverse students to the BOC training and certification program. This report develops a replicable geospatial analysis of BOC program participants based on DEI indicators that can be applied at a national level, provides a step-by-step guide on repeating and updating the analysis, and presents recommendations for future data collection and analysis.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Shape‐Stabilization of Phase Change Materials with Carbon‐Conscious Poly(hydroxy)Urethane Foams

Thermal energy regulation is a significant challenge, contributing to over 30% of annual greenhouse gas emission (GHG) emissions. Phase change materials (PCMs) offer a promising solution by storing thermal energy, which can enable the reuse of waste heat for heating and cooling; however, developing materials for shape-stabilized PCMs remains crucial. This work investigates a self-foaming poly(hydroxy)urethane (PHU), derived from a non-isocyanate polyurethane (NIPU), as a porous support for shape-stabilizing paraffinic and salt hydrate PCMs. PHU-encapsulated paraffinic PCMs exhibited excellent thermal stability over repeated cycles. Thermal stability with salt hydrate PCMs, specifically calcium chloride hexahydrate (CaCl 2 •6H 2 O), is achieved by the incorporation of 5 wt.% barium carbonate (BaCO 3 ) into the PHU foam. This enabled stable cycling for over 48 cycles with desirable thermal properties, i.e., a melting point ≈30 °C, high enthalpy (ca. 138 J g −1 per cycle), and a consistent freezing point ≈20 °C, making it suitable for applications in buildings and electric vehicle battery insulation. Also, incorporating graphite (1.5–10 wt.%) into the foam enhanced the thermal conductivity of shape-stabilized CaCl 2 •6H 2 O during heating and cooling cycles. Overall, the approach detailed here offers a carbon-conscious and chemically tunable material for thermal energy storage.

25 ENERGY STORAGE↗
DOE OSTI2024

Tools for genetic engineering and gene expression control in Novosphingobium aromaticivorans and Rhodobacter sphaeroides

ABSTRACT Alphaproteobacteria have a variety of cellular and metabolic features that provide important insights into biological systems and enable biotechnologies. For example, some species are capable of converting plant biomass into valuable biofuels and bioproducts that have the potential to contribute to the sustainable bioeconomy. Among the Alphaproteobacteria, Novosphingobium aromaticivorans , Rhodobacter sphaeroides , and Zymomonas mobilis show promise as organisms that can be engineered to convert extracted plant lignin or sugars into bioproducts and biofuels. Genetic manipulation of these bacteria is needed to introduce engineered pathways and modulate expression of native genes with the goal of enhancing bioproduct output. Although recent work has expanded the genetic toolkit for Z. mobilis , N. aromaticivorans and R. sphaeroides still need facile, reliable approaches to deliver genetic payloads to the genome and to control gene expression. Here, we expand the platform of genetic tools for N. aromaticivorans and R. sphaeroides to address these issues. We demonstrate that Tn 7 transposition is an effective approach for introducing engineered DNA into the chromosome of N. aromaticivorans and R. sphaeroides . We screen a synthetic promoter library to identify isopropyl β-D-1-thiogalactopyranoside-inducible promoters with regulated activity in both organisms (up to ~15-fold induction in N. aromaticivorans and ~5-fold induction in R. sphaeroides ). Combining Tn 7 integration with promoters from our library, we establish CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference systems for N. aromaticivorans and R. sphaeroides (up to ~10-fold knockdown in N. aromaticivorans and R. sphaeroides ) that can target essential genes and modulate engineered pathways. We anticipate that these systems will greatly facilitate both genetic engineering and gene function discovery efforts in these species and other Alphaproteobacteria. IMPORTANCE It is important to increase our understanding of the microbial world to improve health, agriculture, the environment, and biotechnology. For example, building a sustainable bioeconomy depends on the efficient conversion of plant material to valuable biofuels and bioproducts by microbes. One limitation in this conversion process is that microbes with otherwise promising properties for conversion are challenging to genetically engineer. Here we report genetic tools for Novosphingobium aromaticivorans and Rhodobacter sphaeroides that add to the burgeoning set of tools available for genome engineering and gene expression in Alphaproteobacteria. Our approaches allow straightforward insertion of engineered pathways into the N. aromaticivorans or R. sphaeroides genome and control of gene expression by inducing genes with synthetic promoters or repressing genes using CRISPR interference. These tools can be used in future work to gain additional insight into these and other Alphaproteobacteria and to aid in optimizing yield of biofuels and bioproducts.

Hall, Ashley N.↗
DOE OSTI2022

Acoustic Impedance Inversions for Offshore CO 2 Storage: South Georgia Embayment, United States

This study builds and expands on previous CO 2 storage resource assessment studies of the southeastern offshore Atlantic margin by providing a detailed evaluation on how rock porosities and permeabilities are distributed across the Upper Cretaceous strata restricted to the South Georgia Embayment (SGE). Using legacy industry two-dimensional seismic reflection and well data, this assessment is the first application of multiple seismic inversion techniques in this area. This workflow provides a reliable and repeatable model-based inversion which gives an improved image to discriminate lithology and predict porosity. The workflow is applicable to future CO 2 storage resource assessment studies elsewhere. The inversion results indicate that distinct porosity and permeability regimes are present and distributed in the Upper Cretaceous strata within the SGE. The impedance and porosity relationships show well-founded and reliable correlation. These relationships reveal low impedance coincident to the high porosity intervals which are proposed as potential reservoir intervals for CO 2 storage. In addition, the result shows that the Upper Cretaceous strata have two main potential reservoirs in the lower part. These are overlain by a thick impermeable interval, mostly shale, which has high impedance, low porosity, and low permeability and extends within the SGE. This result is in agreement with a previous study that also proposed two significant storage reservoirs for CO 2 in the Upper Cretaceous strata. Since porosity distribution is estimated using multiple methods, it follows the trends of seismic signature and structures of the Upper Cretaceous strata. The extracted values of porosity, ranging from 15 to 36%, and permeability, ranging from 1 to 100 mD, are close to the measured values from the well core data at the Upper Cretaceous strata interval.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Enforcing global constraints for the dispersion closure problem: τ 2 -SIMPLE algorithm

Permeability and effective dispersion tensors are critical parameters to characterize flow and transport in porous media at the continuum scale. Homogenization theory defines a framework in which such effective properties are first computed from solving a closure problem in a repeating unit cell of the periodic microstructure and then used in a macroscopic formulation for efficient computation. The closure problem is formulated as a local boundary value problem subjected to global constraints, which guarantee the uniqueness of the solution and can be difficult to satisfy for complex geometries and at high flow conditions. These constraints also ensure that pore-scale pressure, velocity, and concentration fields can be accurately reconstructed from the closure variable. Building on a previous work, here we present a framework that allows to satisfy global constraints associated to both the permeability and the dispersion closure problems by introducing two artificial time scales. The algorithm, called τ 2 -SIMPLE, computes both permeability and effective dispersion given an arbitrarily complex geometry and flow condition. Furthermore, this algorithm is demonstrated to be accurate for both 2D and 3D geometries across varying flow conditions, and thus it can be used to quickly characterize effective properties from porous media images in many applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine learning-led semi-automated medium optimization reveals salt as key for flaviolin production in Pseudomonas putida

Although synthetic biology can produce valuable chemicals in a renewable manner, its progress is still hindered by a lack of predictive capabilities. Media optimization is a critical, and often overlooked, process which is essential to obtain the titers, rates and yields needed for commercial viability. Here, we present a molecule- and host-agnostic active learning process for media optimization that is enabled by a fast and highly repeatable semi-automated pipeline. Its application yielded 60% and 70% increases in titer, and 350% increase in process yield in three different campaigns for flaviolin production in Pseudomonas putida KT2440. Explainable Artificial Intelligence techniques pinpointed that, surprisingly, common salt (NaCl) is the most important component influencing production. The optimal salt concentration is very high, comparable to seawater and close to the limits that P. putida can tolerate. The availability of fast Design-Build-Test-Learn (DBTL) cycles allowed us to show that performance improvements for active learning are rarely monotonous. This work illustrates how machine learning and automation can change the paradigm of current synthetic biology research to make it more effective and informative, and suggests a cost-effective and underexploited strategy to facilitate the high titers, rates and yields essential for commercial viability.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Structural determinants of protocadherin-15 mechanics and function in hearing and balance perception

The vertebrate inner ear, responsible for hearing and balance, is able to sense minute mechanical stimuli originating from an extraordinarily broad range of sound frequencies and intensities or from head movements. Integral to these processes is the tip-link protein complex, which conveys force to open the inner-ear transduction channels that mediate sensory perception. Protocadherin-15 and cadherin-23, two atypically large cadherins with 11 and 27 extracellular cadherin (EC) repeats, are involved in deafness and balance disorders and assemble as parallel homodimers that interact to form the tip link. Here we report the X-ray crystal structure of a protocadherin-15 + cadherin-23 heterotetrameric complex at 2.9-Å resolution, depicting a parallel homodimer of protocadherin-15 EC1-3 molecules forming an antiparallel complex with two cadherin-23 EC1-2 molecules. In addition, we report structures for 10 protocadherin-15 fragments used to build complete high-resolution models of the monomeric protocadherin-15 ectodomain. Molecular dynamics simulations and validated crystal contacts are used to propose models for the complete extracellular protocadherin-15 parallel homodimer and the tip-link bond. Steered molecular dynamics simulations of these models suggest conditions in which a structurally diverse and multimodal protocadherin-15 ectodomain can act as a stiff or soft gating spring. These results reveal the structural determinants of tip-link–mediated inner-ear sensory perception and elucidate protocadherin-15’s structural and adhesive properties relevant in disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Portfolio Approach to Massively Parallel Bayesian Optimization

One way to reduce the time of conducting optimization studies is to evaluate designs in parallel rather than just one-at-a-time. For expensive-to-evaluate black-boxes, batch versions of Bayesian optimization have been proposed. They work by building a surrogate model of the black-box to simultaneously select multiple designs via an infill criterion. Still, despite the increased availability of computing resources that enable large-scale parallelism, the strategies that work for selecting a few tens of parallel designs for evaluations become limiting due to the complexity of selecting more designs. It is even more crucial when the black-box is noisy, necessitating more evaluations as well as repeating experiments. Here we propose a scalable strategy that can keep up with massive batching natively, focused on the exploration/exploitation trade-off and a portfolio allocation. We compare the approach with related methods on noisy functions, for mono and multi-objective optimization tasks. These experiments show orders of magnitude speed improvements over existing methods with similar or better performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Lessons Learned on Prize Design in the Perovskite Startup Prize

In 2018, the U.S. Department of Energy's Solar Energy Technologies Office and the National Renewable Energy Laboratory set out to develop a repeatable, predictable prize model with the American-Made Challenges. A new model launched by the Solar Energy Technologies Office in March 2021 was the American-Made Perovskite Startup Prize. This new prize aimed to accelerate the growth of the domestic perovskite industry and support the rapid development of solar cells and modules that use perovskite materials. By sharing the outputs of the prize, we hope that our lessons learned will help continue to build the clean tech entrepreneurship support ecosystem and influence how a successful prize design can be achieved.

14 SOLAR ENERGY↗
DOE OSTI2025

Expedition UT-GOM2-2 Methods

Methods used during the University of Texas (UT) Deepwater Hydrate Coring Expedition (UT-GOM2-2) include work done onboard the Helix Q4000 in the offshore Gulf of America (Gulf of Mexico), herein “the Gulf”, “dockside” in Salt Lake City, Utah, and some shore-based work in individual laboratories. The goal of this report is two-fold: to provide enough detail on the methods so they can be repeated by others; and to provide a reference document for the team to enhance cross-disciplinary understanding and knowledge. Methods include drilling operations, depth references and depth modification, downhole tool deployment, coring tool performance assessment, core processing, lithostratigraphy, biostratigraphy, as well as physical properties, including core logging and imaging, rock magnetism, dissolved methane concentration, hydrate saturation, microbiology, and geochemistry. An extensive amount of operational work and planning was required before mobilization of the expedition to permit, build mobile labs, and test downhole tools for deepwater drilling.

03 NATURAL GAS↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗