Overview
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