aimDIAS 1.0.1

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

1. pip

pip install aimDIAS

2. 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