Just some preprosessing tools that may be handy:

Monte Carlo package for simulating atoms interacting with non-bonded potentials

Computing the Sliding Fréchet Inception Distance between fake and real images with continous labels

Some tools for for analyzing LAMMPS log files and dump files

Python repository for generating molecular potential files for LAMMPS.

General variational Monte-Carlo solver written in C++

Integrate along any coexistence curve using the Gibbs-Duhem equation

Molecular dynamics in Python

Course material FYS4460

Python package for launching LAMMPS simulations

Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS

Template for python package, including GitHub actions, sphinx documentation and pypi setup

A light-weight C++ code for performing operations (executing commands etc) across the compute nodes of HPC clusters

Basic integrated classical Monte Carlo and Molecular Dynamics simulator

Forecasting the obtained fantasy premier league points of all players using machine learning. Training data will be taken from https://github.com/vaastav/Fantasy-Premier-League

Evaluate TIP3P potential based on chemical potential and surface tension for various parameter sets

Molecular dynamics simulator written in Python and accelerated by the Numba JIT compiler

Methods for estimating liquid-vapor properties of tip4p-water

GPU Optimized Monte Carlo (GOMC) wrapper written in Python for automatized operations

Python wrapper for the Towhee MCCCS package for Monte Carlo simulations

Generalized neural network with interface inspired by Keras

Pack water for molecular dynamics simulations. Relies on the packmol library.

gyro fun