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An Interpretable Convolutional Neural Network Framework for Fluid Dynamics.

Python 2 Updated Aug 24, 2026

Alexandria Chemistry Toolkit

C++ 18 3 Updated Sep 24, 2026

A curated list of awesome Machine Learning projects in Fluid Dynamics

116 33 Updated Aug 4, 2022

TabMap for high-performance tabular data analysis - Nature BME

Jupyter Notebook 25 7 Updated Jan 8, 2025

Codes to complement YouTube videos and blog posts on Medium.

Jupyter Notebook 899 483 Updated Aug 29, 2025

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

345 65 Updated Jan 25, 2026

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Python 1,360 485 Updated Sep 21, 2026

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Python 322 106 Updated Nov 17, 2025

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

Python 199 37 Updated Sep 11, 2026

Data Viewer GUI written in python, wxpython and matplotlib

Python 17 3 Updated Sep 20, 2026

A molecular dynamics solver for molecular fluid dynamics simulation

Fortran 9 1 Updated Apr 1, 2026

Codes to reproduce the data of manuscript: https://doi.org/10.1021/acs.langmuir.2c00201

Python 1 Updated Dec 19, 2022

Codes to reproduce the results of: (1) Life and Death of a Thin Liquid Film, 2024, by Rahman et. al., and (2) Non-equilibrium molecular simulations of thin film rupture, J. Chem. Phys., 2023, by Ra…

Python 3 Updated Aug 16, 2024