Resources
Codes
2D Energy Histogram, code to generate energy-based descriptors for porous materials for machine learning applications.
MMoCa, a Multi-purpose Monte Carlo simulation package for molecular systems.
Cylindrical Pressure Tensor, a post-analysis code for calculating the local pressure tensor in cylindrical geometries.
Spherical Pressure Tensor, a post-analysis code for calculating the local pressure tensor in spherical geometries.
Ternary Phase Diagram, a MATLAB code to construct the ternary phase diagram for polymer/solvent/non-solvent system using Flory-Huggins theory.
IAST, a MATLAB code for the Ideal Adsorbed Solution Theory (IAST) calculation, based on the original model by Myer & Prausnitz (1965).
Notes
Here are some notes I wrote to clarify the concepts and confusions on different topics. If you spot any errors in my notes, please feel free to contact me at kaihangshi0@gmail.com!
Theory behind the string method in collective variables
Why do we use the natural logarithm in statistical mechanics?
Can Ewald summation method deal with non-neutrality in 2D and 3D system?