KaihangShi
Assistant Professor of Chemical and Biological Engineering at the University at Buffalo, SUNY
University at Buffalo, SUNYBuffalo, NY
Pinned Repositories
2D-energy-histogram
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
awesome-adsorption
Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.
Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Cylindrical-Pressure-Tensor
Post-analysis code for calculating the local pressure tensor in cylindrical geometries.
gRASPA-main
GPU Monte Carlo Simulation Code with a taste of RASPA
IAST
This MATLAB code is for the classical IAST calculation based on the original model by Myer & Prausnitz (1965)
MMoCa
MMoCa is a Multi-purpose Monte Carlo simulation package for molecular systems
Spherical-Pressure-Tensor
FORTRAN code for calculating local pressure tensor in spherical coordinates. Examples here are for hard sphere fluids and TIP4P/Ice water
Ternary-Phase-Diagram
MATLAB code to construct the ternary phase diagram for polymer/solvent/non-solvent system using Flory-Huggins theory
shiresearchgroup.github.io
This repo hosts the code for the Shi Research Group at UB
KaihangShi's Repositories
KaihangShi/Ternary-Phase-Diagram
MATLAB code to construct the ternary phase diagram for polymer/solvent/non-solvent system using Flory-Huggins theory
KaihangShi/2D-energy-histogram
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
KaihangShi/awesome-adsorption
Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.
KaihangShi/Cassandra
Cassandra is a Monte Carlo package to conduct atomistic simulations.
KaihangShi/Cylindrical-Pressure-Tensor
Post-analysis code for calculating the local pressure tensor in cylindrical geometries.
KaihangShi/gRASPA-main
GPU Monte Carlo Simulation Code with a taste of RASPA
KaihangShi/IAST
This MATLAB code is for the classical IAST calculation based on the original model by Myer & Prausnitz (1965)
KaihangShi/Spherical-Pressure-Tensor
FORTRAN code for calculating local pressure tensor in spherical coordinates. Examples here are for hard sphere fluids and TIP4P/Ice water
KaihangShi/academic-website-template
Jekyll website template for personal academic or research group web pages.
KaihangShi/academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
KaihangShi/AMBER-Umbrella_COM_restraint_tutorial
Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
KaihangShi/kaihangshi.github.io
:triangular_ruler: A flexible two-column Jekyll theme. Perfect for personal sites, blogs, and portfolios hosted on GitHub or your own server.
KaihangShi/MMoCa
MMoCa is a Multi-purpose Monte Carlo simulation package for molecular systems
KaihangShi/dcdfort
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
KaihangShi/diode
alpha shape generator using CGAL
KaihangShi/dionysus
Library for computing persistent homology
KaihangShi/libgmxfort
Modern Fortran toolkit for analyzing GROMACS simulations
KaihangShi/mofdb-client
Wrapper around the mofDB api for easy python use
KaihangShi/pacmof
PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.
KaihangShi/pair_allegro_annotated
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
KaihangShi/RASPA2
NO LONGER UPDATED. Use the official repository.
KaihangShi/starter-hugo-research-group