SUPER FAST D/I analysis with aimnet2
Project description
aim(aimnet2) + DIAS(distortion interaction analysis)
aimDIAS
is a Python package compatible with IPython that enables SUPER-FAST Distortion Interaction Analysis (or activation strain analysis) using aimnet2 models.
Colab Tutorials
aimDIAS is currently in beta version. Functions may change depending on the version, so please check the version number.
notebook | aimDIAS version | description |
---|---|---|
v. 1.0.1 | basic tutorials |
Usage
For detail, see docs/*
, notebooks/*
- Draw your molecule
from aimDIAS import draw_xyz
draw_xyz("h2o.xyz", charge=0)
- Run calculation
from aimDIAS import aimDIAS_run
fp = {
"frag_1" : (-1, [1, 2]),
"frag_2" : (+1, [3])
}
aimDIAS_run(trajFile="h2o.xyz", fragments_params=fp)
- Plot your Result without calculation
from aimDIAS import aimDIAS_run
gp = {"distance" : "1 2"}
fp = {
"frag_1" : (-1, [1, 2]),
"frag_2" : (+1, [3])
}
aimDIAS_run(trajFile="h2o.xyz", fragments_params=fp, mode="plot", axis_type="distance", geo_param=gp)
Install
- pip
pip install aimDIAS
- git clone
# in terminal #
git clone https://github.com/kangmg/aimDIAS
# since `git clone` doesn't directly install git lfs files, it contains metadata only. You'll need to manually remove it. Models will be automatically downloaded.
rm path/to/aimDIAS/aimDIAS/models/*
pip install -q -r path/to/aimDIAS/requirements.txt
# in python #
import sys
sys.path.append("path/to/aimDIAS")
Requirements
python >= 3.10.0
Bug Report
kangmg@korea.ac.kr or issue in github
I'm always happy to hear feedback and suggestions. Feel free to contact me anytime.
TODO
- add auto_fragmentation
- user-friendly fragmentation GUI
- enhance the plot style for publication-quality
- json to table formatter
- more sample data
- fp enables support for string format
- axis validation plot
- add GPU mode
Project details
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aimDIAS-1.0.1.tar.gz
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aimDIAS-1.0.1-py3-none-any.whl
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