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Benchmarking Universal Machine Learning Force Fields with CHIPS-FF

nanohubtechtalks via YouTube

Overview

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Learn to benchmark universal machine learning force fields using CHIPS-FF, an open-source platform designed for evaluating machine learning force fields in computational materials science. Explore the comprehensive benchmarking infrastructure that integrates the Atomic Simulation Environment (ASE) with JARVIS-Tools to facilitate high-throughput simulations for complex material properties including elastic constants, phonon spectra, defect formation energies, surface energies, and interfacial and amorphous phase properties. Discover how CHIPS-FF evaluates the accuracy and computational cost of several graph-based universal MLFFs including ALIGNN-FF, CHGNet, MatGL, MACE, SevenNet, ORB, MatterSim and OMat24 specifically for semiconductor applications. Master the workflow and scaling capabilities of the platform while examining test sets of 104 materials commonly used in semiconductor devices. Understand the motivation behind multiscale modeling and the need for universal pretrained MLFFs in bridging quantum mechanical simulations with large-scale device modeling. Gain insights into DFT datasets used for MLFF training, recent benchmarking efforts, and the JARVIS-Leaderboard system for large-scale benchmarks. Access hands-on experience with the CHIPS-FF tool through the included tutorial section and learn how to contribute to community-driven benchmarking efforts in computational materials science.

Syllabus

00:00 Benchmarking Universal Machine Learning Force Fields with CHIPS-FF
02:06 Disclaimer
03:27 US CHIPS Act
04:08 Our Team
04:37 JARVIS: Databases, Tools, Events, Outreach
05:54 JARVIS-DFT Website
06:31 ALIGNN Atomistic Line Graph Neural Network
06:59 DFT: InterMat for Interface Design
07:39 Universal Tight-Binding Models
08:23 Motivation: Multiscale Modeling
08:44 Motivation: Multiscale Modeling
08:54 Universal Pretrained MLFFs
11:08 Universal Pretrained MLFFs
12:25 DFT Datasets for MLFF Training
14:01 DFT Datasets for MLFF Training
14:25 DFT Datasets for MLFF Training
14:48 Recent Benchmarking Efforts
15:52 JARVIS-Leaderboard: Large Scale Benchmark
16:50 Categories of benchmarks
17:39 Contributions & Benchmarks
18:19 Example: AI Formation energy per atom
18:52 JARVIS-Leaderboard: Snapshot
19:30 Recent More Focused Benchmarking Efforts
20:16 Recent More Focused Benchmarking Efforts
20:34 Why benchmarking of uMLFF is needed?
21:53 CHIPS-FF: MLFF Benchmarking Software
22:47 CHIPS-FF: Workflow
24:10 CHIPS-FF: MLFF Benchmarking Software
25:49 CHIPS-FF: MLFF Benchmarking Software
27:04 CHIPS-FF: Scaling
28:11 Test Set: 104 Materials Common in Semiconductor Devices
28:46 Test Set
28:56 CHIPS-FF: Benchmarking
30:14 CHIPS-FF: Surface and Defects
31:43 CHIPS-FF: Surface Energy from PFP
32:19 CHIPS-FF: Interfaces
34:03 CHIPS-FF: Phonons
34:29 CHIPS-FF: Phonons
36:00 CHIPS-FF: Phonons
36:14 CHIPS-FF: Amorphous Silicon
37:29 CHIPS-FF: Force Error for MLEARN
38:01 CHIPS-FF: Force Error for ALIGNN_DB, MPF, MPTrj
38:20 CHIPS-FF: Connection to JARVIS-Leaderboard
39:13 Community Contributions
40:02 Conclusion
45:37 Tutorial

Taught by

nanohubtechtalks

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