GAP Documentation
Contents:
Introduction
Overview
First exmaple
Installation
Precompiled Containers
Compilation Instructions
Quick start
Step by step
Installing the Jupyter notebook
Custom settings
Common Problems
Permission errors when installing
Installing on Mac OS X with macports
RuntimeError when importing
ImportError when importing
Possible problems installing atomeye module
Error compiling IPModel_GAP
Warning about
quippy.castep
when importing quippy
Internal compiler error with
ifort
Linking error on Mac OS X
Segmentation Faults with OpenBLAS
Learning GAP
Gaussian Approximation Potentials
Additional helper
Descriptors
List of descriptors
Using Potentials
QUIP
Potentials implemented in
QUIP
Performing calculations
Creating a Potential
GAP
XML functions
Tutorials
Using Quippy to compute descriptors of atomic environments
A simple descriptor: pairwise distances
A many-body descriptor: SOAP
General_monomer example: benzene
How to train a GAP model from scratch
steps
here we will fit twice, to see the difference between a 2b-only and a 2b+3b fit
generating data only with ASE, using the EMT calculator
get e0 for H and O - energies of the isolated atoms
separate the dataset into a training and a validation set
train our GAP model from the command line
notice, that the script is running in parallel, using all 8 cores of the current machine
use the potential with QUIP on trani.xyz and validate.xyz
make simple plots of the energies and forces on the EMT and GAP datas
train our GAP_3b model from the command line
both training and quip takes significantly more time than the last one!!!
use the potential with QUIP on trani.xyz and validate.xyz
look at the outputs - clear improvement
GAP Documentation
Docs
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