ecustfr

pytorch-handbook

pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行

lihang_book_algorithm

致力于将李航博士《统计学习方法》一书中所有算法实现一遍

hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Molecular-Dynamics-Simulation

Sample codes for my book on molecular dynamics simulation

lbm

A simple full-python 2D lattice-boltzmann code

ising-monte-carlo

Statistical Mechanics 2D Ising Model Simulations

ising-model

Python implementation of the Ising model

ising-gpu

GPU-accelerated Monte Carlo simulations of 2D Ising Model

MCMC_and_Dynamics

Practice with MCMC methods and dynamics (Langevin, Hamiltonian, etc.)

simpatico

Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids

pscfpp

Polymer Self-Consistent Field Theory (C++/CUDA version)

percolation-model

Simple 2D percolation model code (written in Python)

CaseStudies

Atif

statistical-mechanics-models

Statistical mechanics models such as random cluster models, random growth models and related processes.

UnderdampedLangevinInference

Python implementation of Underdamped Langevin Inference, a method to infer the dynamical equation of underdamped stochastic systems from discrete noisy time series.

hspmc

Monte Carlo simulation of hard sphere packing using MATLAB

pscf-examples

Examples for pscf (polymer self-consistent field theory)

Simply

Kinetic Monte Carlo simulator for polymerization reactions

ML-cDFT

machine learning method for approximating free energy functional under classical density functional theory framework

Markov-chain-Monte-Carlo-polymer-growth

2014: Grow polymers with the rosenbluth algorithm - IPython notebook

Weighted_Histogram_Analysis_Method

MATLAB code for unbiasing MCMC umbrella sampling simulations using Weighted Histogram Analysis Method

polymermc

Monte Carlo simulations of coarse-grained polymers: Metropolis, Wang-Landau for Flexible and Semiflexible chains

polymer_monte_carlo

Configurational Bias Monte Carlo Sampling for Polymers

cDFT_Nucleation

This repository accompanies classical density functional theory codes I build to investigate CO2 bubble nucleation in surfactant stabilized polymer foams. Results from this work are published in our Langmuir 2022 article.

monte_carlo

Hard sphere Monte Carlo: a short course for students

Rare-events-sampling-python

Explores sampling techniques for Self-Avoiding Walks (SAWs), mathematical models used to study complex structures like polymer chains. We cover Uniformly Sampled, Pruned and Enriched Rosenbluth Method (FlatPERM) and variations of SAWs measuring different parameters.

DFT_3d_hs_box

Classical DFT program computing the density profile of hard spheres in a hard box on a GPU

LJ_Polymer_CBMC

Configurational Biased Monte Carlo simulation of LJ Polymer.

Monte-Carlo

changing the interaction energies e11, e22, and e12 will affect the calculated chemical potentials, which are plotted as a function of concentration. Specifically, the chemical potential is a measure of the free energy of a species, which depends on the interaction energy between that species and other species in the system.