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2d-energy-histogram

R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity

academic-website-template

Jekyll website template for personal academic or research group web pages.

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

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

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.

dcdfort

Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS

diode

alpha shape generator using CGAL

dionysus

Library for computing persistent homology

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)

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.

libgmxfort

Modern Fortran toolkit for analyzing GROMACS simulations

mmoca

MMoCa is a Multi-purpose Monte Carlo simulation package for molecular systems

mofdb-client

Wrapper around the mofDB api for easy python use

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.

pair_allegro_annotated

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

raspa2

NO LONGER UPDATED. Use the official repository.

spherical-pressure-tensor

FORTRAN code for calculating local pressure tensor in spherical coordinates. Examples here are for hard sphere fluids and TIP4P/Ice water

starter-hugo-research-group

ternary-phase-diagram

MATLAB code to construct the ternary phase diagram for polymer/solvent/non-solvent system using Flory-Huggins theory