Pytorch differentiable molecular dynamics

Statistical Mechanics on Lattices

Error propagation and statistical analysis for Monte Carlo simulations in lattice QCD and statistical mechanics using autograd.

computes most of information functions (joint entropy, conditional, mutual information, total correlation information distance) and deep information networks

Physics-inspired transformer modules based on mean-field dynamics of vector-spin models in JAX

mechanics, statistical mechanics, fluid dynamics, thermodynamics, quantum mechanics, electromagnetism

Multiscale Modelling Tool - mathematical modelling without the maths

Simulation of an Ideal Gas to Verify Maxwell-Boltzmann distribution

Algorithms used in Statistical Mechanics

Python framework for multi-parameter optimization and evaluation of protein folding models

Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.

A python package for performing GROMACS simulation ensembles

Programs for Information Topology Data Analysis

Modulated automation of cluster expansion based on atomate2 and Jobflow

spatialstats is collection of statistical tools and utility routines used to analyze the multi-scale structure of 2D and 3D spatial fields and particle distributions.

Neural functional theory for inhomogeneous fluids: Fundamentals and applications

Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.

Statistical mechanical models for crack growth.

Implementations of the Heisenberg model in statistical mechanics, done in Python 2.7.12 (with NumPy, SciPy, and matplotlib).

A 2-dimensional non-reversing random walk(NRRW) of n steps