mizu-bai's repositories
VSCode-Gaussian-Input-File-Support
Syntax highlight support for Gaussian input file (*.gjf) for VSCode
Gaussian-MOKIT-Molpro
Gaussian-MOKIT-Molpro
Gaussian-Amesp
Gaussian-Amesp
He-Atom-Hartree-Fock
Simple Implementation of Hartree-Fock Method to Calculate the Ground State Electronic Energy of He Atom
Xeon-Phi-Coprocessor-2024
Using Xeon Phi Coprocessor in 2024
Design-Pattern-Notebook
Design Pattern Notebook
g96-std2red
Standard `g96` to reduced `g96` convertor
Learn-RDKit
Notes about learning RDKit
molclus-in-docker
molclus in docker
sklearn-MLP-to-ncnn
A sklearn MLP to ncnn converter.
venus-trjconv
A VENUS96 trajectory converter
1D-Harmonic-Oscillator-Numerov
Solving 1D Harmonic Oscillator Wave Function using Numerov Method
Captcha-Recognition
Captcha Recognition with CNN
keras2ncnn
A keras h5df to ncnn model converter
mlatom
AI-enhanced computational chemistry
openmm-g96-reporter
G96 format based reporter for OpenMM
openmm-state-to-g96
Convert OpenMM state xml to g96 format
pantinker
Reads Tinker log to populate a pandas dataframe
panvenus96
Reads VENUS96 output to populate a pandas dataframe
ruapu
Detect CPU features with single-file
tinker-trjconv
A Tinker Trajectory Converter
TinkerModellor
TinkerModellor: An Efficient Tool for Building Biological Systems in Tinker Simulations
yuzu
Nintendo Switch emulator (unofficial mirror fork)