Benchmarking Universal Machine Learning Force Fields with CHIPS-FF

Benchmarking Universal Machine Learning Force Fields with CHIPS-FF

nanohubtechtalks via YouTube Direct link

12:25 DFT Datasets for MLFF Training

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12:25 DFT Datasets for MLFF Training

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Benchmarking Universal Machine Learning Force Fields with CHIPS-FF

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  1. 1 00:00 Benchmarking Universal Machine Learning Force Fields with CHIPS-FF
  2. 2 02:06 Disclaimer
  3. 3 03:27 US CHIPS Act
  4. 4 04:08 Our Team
  5. 5 04:37 JARVIS: Databases, Tools, Events, Outreach
  6. 6 05:54 JARVIS-DFT Website
  7. 7 06:31 ALIGNN Atomistic Line Graph Neural Network
  8. 8 06:59 DFT: InterMat for Interface Design
  9. 9 07:39 Universal Tight-Binding Models
  10. 10 08:23 Motivation: Multiscale Modeling
  11. 11 08:44 Motivation: Multiscale Modeling
  12. 12 08:54 Universal Pretrained MLFFs
  13. 13 11:08 Universal Pretrained MLFFs
  14. 14 12:25 DFT Datasets for MLFF Training
  15. 15 14:01 DFT Datasets for MLFF Training
  16. 16 14:25 DFT Datasets for MLFF Training
  17. 17 14:48 Recent Benchmarking Efforts
  18. 18 15:52 JARVIS-Leaderboard: Large Scale Benchmark
  19. 19 16:50 Categories of benchmarks
  20. 20 17:39 Contributions & Benchmarks
  21. 21 18:19 Example: AI Formation energy per atom
  22. 22 18:52 JARVIS-Leaderboard: Snapshot
  23. 23 19:30 Recent More Focused Benchmarking Efforts
  24. 24 20:16 Recent More Focused Benchmarking Efforts
  25. 25 20:34 Why benchmarking of uMLFF is needed?
  26. 26 21:53 CHIPS-FF: MLFF Benchmarking Software
  27. 27 22:47 CHIPS-FF: Workflow
  28. 28 24:10 CHIPS-FF: MLFF Benchmarking Software
  29. 29 25:49 CHIPS-FF: MLFF Benchmarking Software
  30. 30 27:04 CHIPS-FF: Scaling
  31. 31 28:11 Test Set: 104 Materials Common in Semiconductor Devices
  32. 32 28:46 Test Set
  33. 33 28:56 CHIPS-FF: Benchmarking
  34. 34 30:14 CHIPS-FF: Surface and Defects
  35. 35 31:43 CHIPS-FF: Surface Energy from PFP
  36. 36 32:19 CHIPS-FF: Interfaces
  37. 37 34:03 CHIPS-FF: Phonons
  38. 38 34:29 CHIPS-FF: Phonons
  39. 39 36:00 CHIPS-FF: Phonons
  40. 40 36:14 CHIPS-FF: Amorphous Silicon
  41. 41 37:29 CHIPS-FF: Force Error for MLEARN
  42. 42 38:01 CHIPS-FF: Force Error for ALIGNN_DB, MPF, MPTrj
  43. 43 38:20 CHIPS-FF: Connection to JARVIS-Leaderboard
  44. 44 39:13 Community Contributions
  45. 45 40:02 Conclusion
  46. 46 45:37 Tutorial

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