Aitomistic Logo
Aitomistic Logo
Protomia – AI Research Agent Hub – Online Platform Lab – Your Platform AI Atomistic Models
MLatom+ Docs Online Courses Workshops
Contact Us
Log In
Log In
Contents Menu Expand Light mode Dark mode Auto light/dark, in light mode Auto light/dark, in dark mode Skip to content
MLatom+ 3.25.2 documentation
MLatom+ 3.25.2 documentation

Overview

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

Setup

  • Installation
  • Add-ons
  • Using MLatom with AI agents
  • 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
  • Fine-tuning universal models
  • 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
  • Active delta-learning for TSH
  • GapMD

Manual for input file/CLI

  • Overview
  • Simulations
  • Learning
  • Data

Manual for API

  • Overview
  • Data
  • Models
  • Simulations
  • Spectra
  • Active learning
  • Analysis
Back to top
Copyright © 2024--, Pavlo O. Dral, et al. (see contributors list in the documentation)
Made with Sphinx and @pradyunsg's Furo