欢迎来到MLatom文档！

MLatom is a program package for AI-enhanced computational chemistry. It is designed to leverage the power of ML to speed up and make more accurate common simulations and to create complex workflows.

The users can run simulations with input files, Python script, and command-line options.

We provide:

  • MLatom – an open-source package that can be installed via pip and cloned from GitHub.

  • A-MLatom – an advanced version with many state-of-the-art methods such as UAIQM which are often unpublished and not available in the open-source MLatom. You can purchase this version for local and fully private use or choose MLatom@XACS.

  • MLatom@XACS – a variant of A-MLatom which you can run online at the XACS cloud computing service (generous amount of computing time is free for academic use and you can purchase more computing time for heavy simulations).

  • Online courses Modern computational chemistry and AI with MLatom@XACS by Pavlo O. Dral.

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下面的视频总结了MLatom的各项功能

查看这个展示了MLatom使用方法的 简单例子 以快速上手。

参见MLatom功能的 详细概览 以获得更多信息。

概览

设置

Tutorials: Introduction

Tutorials: Methods

Tutorials: (ML) models

Tutorials: Simulations

Tutorials: Excited states

输入文件/命令行的使用手册

Python接口手册

索引及表单

  • 索引

  • 模块索引

  • 搜索页面