The dpdata plugin for ANI.
Project description
dpdata_ani
The dpdata plugin for ANI.
Features
ani/1x
format to load ANI-1x datasetani/1x
,ani/2x
, andani/1ccx
driver to predict using ANI models with automatic batch sizeaiqm1
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
.
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