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    XMVB XEDA MLatom MLatom-CN
    Cloud Computing Workshop-2023 Toruń workshop 2023
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MLatom@XACS workshop

Contents:

  • About
  • Lecture notes
  • Setup
  • Install and use MLatom
  • Train and use models for H2
  • Estimate model accuracy
  • Methods
  • Molecular dynamics
  • Spectroscopy
MLatom@XACS workshop
  • Welcome to MLatom@XACS workshop’s documentation!
  • View page source

Welcome to MLatom@XACS workshop’s documentation!

Contents:

  • About
  • Lecture notes
  • Setup
    • Run this tutorial on XACS cloud
  • Install and use MLatom
    • Install
    • Use
  • Train and use models for H2
    • KREG
    • TorchANI
  • Estimate model accuracy
    • KREG
    • TorchANI
  • Methods
    • ANI-1ccx
    • AIQM1
    • B3LYP
  • Molecular dynamics
  • Spectroscopy
    • Power spectra
    • IR spectra
    • UV/vis absorption spectra
    • Two-photon absorption cross sections

Indices and tables

  • Index

  • Module Index

  • Search Page

Next

© Copyright 2023, Pavlo O. Dral.

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