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MLatom+ 3.23.4 documentation

MLatom+ 3.23.4 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
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

Source code¶

Source code is on GitHub:

git clone https://github.com/dralgroup/mlatom.git

Using MLatom with AI agents

Copyright © 2024--, Pavlo O. Dral, et al. (see contributors list in the documentation)

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