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    Cloud Computing Workshop-2023 ToruĊ„ workshop 2023
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MLatom

Overview

  • Overview
  • License and citations
  • Releases
  • A-MLatom and MLatom@XACS
  • About
  • Contact and support

Setup

  • Installation
  • Source code
  • Use
  • Run on XACS cloud

Tutorials: Introduction

  • Get started
  • Data
  • Workshop tutorials

Tutorials: Methods

  • UAIQM
  • AIQM1
  • AIQM2
  • Universal ML models
  • DFT
  • DFT ensembles

Tutorials: (ML) models

  • Building models
  • Machine learning potentials
  • Active learning
  • Transfer learning
  • Delta-learning
  • Learning molecular dynamics

Tutorials: Simulations

  • Single-point calculations
  • Geometry optimization
  • Transition states
  • Frequencies and thermochemistry
  • Infrared spectra
  • Raman spectra
  • Molecular dynamics
  • Quasi-classical molecular dynamics
  • Vibrational spectra from MD
  • Periodic boundary conditions

Tutorials: Excited states

  • Methods for excited states
  • Single-point calculations
  • Data with excited states
  • ML of excited states
  • Absorption and emission spectra
  • Surface-hopping dynamics
  • Active learning for TSH

Manual for input file/CLI

  • Overview
  • Simulations
  • Learning
  • Data

Manual for API

  • Overview
  • Data
  • Models
  • Simulations
  • Spectra
  • Active learning
  • Analysis
MLatom
  • Search

© Copyright 2024, Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou.

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