dpdata_ani

The dpdata plugin for ANI.

Features

• ani/1x format to load ANI-1x dataset
• ani/1x, ani/2x, and ani/1ccx driver to predict using ANI models with automatic batch size
• aiqm1 driver for AIQM1 which is based on ANI

Installation

pip install dpdata-ani

To enable AIQM1,

pip install dpdata-ani[aiqm1]

Usage

First, download ANI-1x dataset:

wget https://figshare.com/ndownloader/files/18112775 -O ani1x.hdf5

Load the ANI-1x dataset, and predict it with ANI-2x models:

import dpdata
ani = dpdata.MultiSystems().from_ani_1x("ani1x.hdf5")
predict = ani.predict(driver="ani/2x")
predict.to_deepmd_hdf5("predict.hdf5")

The inferred data will be stored in predict.hdf5.