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

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MLatom

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Density Functional Theory (DFT)
Universal ML models
UAIQM
AIQM1
DFT ensembles
Machine learning potentials
User-defined models
Transfer learning
Delta-learning
Learning molecular dynamics
Single-point calculations
Geometry optimization
Transition states
Frequencies and thermochemistry
Infrared spectra
Raman spectra
Molecular dynamics
Quasi-classical molecular dynamics
Vibrational spectra from MD
Surface-hopping dynamics
Active learning
Data
Periodic boundary conditions
More tutorials

Manual for input file/CLI

Overview
Simulations
Learning
Data

Manual for API

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Data
Models
Simulations
Active learning

MLatom

Source code
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Source code

Source code is on GitHub:

git clone https://github.com/dralgroup/mlatom.git

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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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