MLatom+

Overview

  • Overview
  • License and citations
  • Releases
  • About
  • Contact and support

Setup

  • Installation
  • Add-ons
  • Source code
  • Use
  • Run online

Tutorials: Introduction

  • Get started
  • Data
  • Workshop tutorials

Tutorials: Methods

  • UAIQM
  • AIQM1
  • AIQM2, AIQM3
  • OMNI-P1
  • OMNI-P2x
  • Universal ML models
  • DFT
  • DFT ensembles

Tutorials: (ML) models

  • Building models
  • Machine learning potentials
  • Active learning
  • Transfer learning
  • Delta-learning
  • Learning molecular dynamics: GICnet
  • Learning molecular dynamics: MDtrajNet
  • Kernel ridge regression in Julia

Tutorials: Simulations

  • Single-point calculations
  • Geometry optimization
  • Transition states
  • Intrinsic reaction coordinate
  • Reaction exploration
  • 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
  • Conical intersection optimization
  • 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+
  • 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.mace_interface
  • mlatom.interfaces.mndo_interface
  • mlatom.interfaces.orca_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.irc
  • mlatom.md
  • mlatom.model_cls
  • mlatom.models
  • mlatom.namd
  • mlatom.simulations
  • mlatom.spectra
  • mlatom.xyz

© 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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