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/).

Installation

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.