MLatom

Overview

Overview
License and citations
Releases
About
Contact and support

Setup

Installation
Source code
Use
Run on XACS cloud

Tutorials

Get started
Single-point calculations
Geometry optimization
Transition states
Frequencies and thermochemistry
Molecular dynamics
Vibrational spectra from MD
Surface-hopping dynamics
Machine learning potentials
AIQM1
Quantum chemical methods
More tutorials

Manual for input file/CLI

Overview
Simulations
Learning
Data

Manual for API

Overview
Data
Models
Simulations

MLatom

Source code
View page source

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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