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

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MLatom

Overview

Overview
License and citations
Releases
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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

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© 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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