MLatom

Overview

  • Overview
  • License and citations

Setup

  • Installation
  • Use
  • Run on XACS cloud

Tutorials

  • Get started
  • Examples

Manual for CL

  • Overview

Manual for API

  • Overview
  • Data
  • Models
  • Simulations
MLatom
  • Overview: module code

All modules for which code is available

  • mlatom.aiqm1
  • mlatom.data
  • mlatom.initial_conditions
  • mlatom.interfaces.dftd4_interface
  • mlatom.interfaces.dpmd_interface
  • mlatom.interfaces.gap_interface
  • mlatom.interfaces.gaussian_interface
  • mlatom.interfaces.mndo_interface
  • mlatom.interfaces.physnet_interface
  • mlatom.interfaces.pyscf_interface
  • mlatom.interfaces.sgdml_interface
  • mlatom.interfaces.sparrow_interface
  • mlatom.interfaces.torchani_interface
  • mlatom.interfaces.xtb_interface
  • mlatom.md
  • mlatom.models
  • mlatom.simulations

© Copyright 2023, 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, Yanchi Ou.

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