Mingi Kang's Projects
kaggle ์ ๋ณต ๋์ด ์์ธก ๋ํ ์ฐ์ต์ฅ
Super-fast Distortion Interaction analysis( or Activation strain analysis ) with AIMNet2 calculator
minimal AIMNet2 calculator with ase interface
๊ณ์ฐํํ ๊ฒฐ๊ณผ ์์นด์ด๋ธ
colab์ ๊ณ์ฐํํ ๋จธ์ ์ผ๋ก ํ์ฉํ๋ ๋ฐฉ๋ฒ
sdf ํ์ผ๋ก๋ถํฐ ๋ถ์ ๋ด dihedral rotation revolution/inter-fragment move์ ๋ํ ์ขํ ์์ฑ์ ๋์์ฃผ๋ ํด์
๋๋ค.
My CV letter
๋ฅ๋ณด์ด์ค ํ์ง ๋ชจ๋ธ ๊ฐ๋ฐ ๊ฐ์ธ ์ฐ์ต์ฅ
Reaction coordinates์ ๋ํด์ SobEDA๋ฅผ ์ฝ๊ฒ ์คํํ ์ ์๋ shell ์คํฌ๋ฆฝํธ ํ์ผ
wigner transmission correction์ ์ ์ฉํ rate constant ๊ณ์ฐ ์ฝ๋
Tunneling Correction to Chemical Kinetics
Xiamen EDA(XEDA) 1.0/2.0 ์ฌ์ฉ์ ๋์๋๋ toolkit
2024 LikeLion Data Analysis School DATATON / MISO
Linear interpolator for xyz format strings
test
optimized molecular coordinates dataset
๋ฐํ ์๋ฃ ์ ์ฅ๊ณต๊ฐ
Calculate Root-mean-square deviation (RMSD) of molecules in xyz format
์คํ๋ฒ
์ค ์น์ฌ์ดํธ์ ๋งค์ฅ ์ ๋ณด๋ฅผ ํฌ๋กค๋งํ๊ณ json์ผ๋ก ์ ์ฅํ๋ ํ์ด์ฌ ์ฝ๋
Szabo&Ostlund์ Modern Quantum Chemistry ์ ์์ ๋ํ ์๋ฃจ์
๋ค
wget_repo
A fully featured ASE calculator for xTB
Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.