Installation

aqml-data

Quantum chemical reference data accompanying the code aqml (https://github.com/binghuang2018/aqml)

For reproduction of all data, please install aqml first and read its documentation carefully (located under doc/).

git clone https://github.com/binghuang2018/aqml-data

Instructions

First of all, make sure you have read throught the README.md file located under folder aqml/demo/example of aqml package and be able to reproduce the results there.
To reproduce all data, follow the README.md file in each subfolder for detail.

Name		Name	Last commit message	Last commit date
Latest commit History 36 Commits
Si		Si
bio		bio
conj		conj
dna-base		dna-base
h2oN		h2oN
hBN		hBN
polymers		polymers
proteins		proteins
qm9-3mols		qm9-3mols
qm9		qm9
qm9_11k		qm9_11k
LICENSE		LICENSE
README.md		README.md