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CHIPS-FF: Evaluating Universal Machine Learning Force Fields for Material Properties

Metadata Updated: July 9, 2025

CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields) is a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform provides robust evaluation beyond conventional metrics such as energy, focusing on complex properties including elastic constants, phonon spectra, defect formation energies, surface energies, and interfacial and amorphous phase properties. Utilizing 16 graph-based MLFF models including ALIGNN-FF, CHGNet, MatGL, MACE, SevenNet, ORB and OMat24, the CHIPS-FF workflow integrates the Atomic Simulation Environment (ASE) with JARVIS-Tools to facilitate automated high-throughput simulations. Our framework is tested on a set of 104 materials, including metals, semiconductors and insulators representative of those used in semiconductor components, with each MLFF evaluated for convergence, accuracy, and computational cost. Additionally, we evaluate the force-prediction accuracy of these models for close to 2 million atomic structures. By offering a streamlined, flexible benchmarking infrastructure, CHIPS-FF aims to guide the development and deployment of MLFFs for real-world semiconductor applications, bridging the gap between quantum mechanical simulations and large-scale device modeling.Enter description here...

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.48550/arXiv.2412.10516

Dates

Metadata Created Date July 9, 2025
Metadata Updated Date July 9, 2025

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date July 9, 2025
Metadata Updated Date July 9, 2025
Publisher National Institute of Standards and Technology
Maintainer
Identifier ark:/88434/mds2-3691
Data First Published 2025-03-20
Language en
Data Last Modified 2025-01-14 00:00:00
Category Physics:Condensed matter, Physics:Atomic, molecular, and quantum, Materials:Modeling and computational material science, Chemistry:Theoretical chemistry and modeling
Public Access Level public
Bureau Code 006:55
Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
Schema Version https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
Harvest Object Id 0fbaccfe-05e4-4944-ab09-69df1e1fbf73
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
License https://www.nist.gov/open/license
Program Code 006:045
Related Documents https://doi.org/10.48550/arXiv.2412.10516
Source Datajson Identifier True
Source Hash f6ff5f0fcd4bd3698d10998dcf325c520ff1f794de1ba152baa4263890c0e350
Source Schema Version 1.1

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