AQML
1.1
Introduction
The
aqml
Molecular representations
What are amons?
User's guide
Amons generation and visualization
vdW amons generation
Amons-based QML
AQML
»
Welcome to AQML’s documentation!
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Welcome to AQML’s documentation!
[Note that the doc is still far from complete!]
Introduction
The
aqml
What it is
Features
Purpose of
aqml
Molecular representations
Many-body representation (MBR) in a nutshell
BAML
Atomic Spectrum of Axilrod-Teller-Muto potential (aSLATM)
What are amons?
covalent amons
vdW amons
static amons
References
User's guide
Amons generation and visualization
Covalent amons generation for a single query molecule
Covalent amons generation for multiple query molecules
Visualization
vdW amons generation
Amons-based QML
Basic I/O
Generation of SLATM and ML (KRR)