This project is a parallel simulation engine and molecular dynamics simulator designed to model the physical movements of atoms and molecules. It functions as an interatomic potential framework for calculating forces between particles and a materials analysis tool for computing thermodynamic, structural, and transport properties of solids and fluids. The engine is distinguished by its high-performance computing capabilities, utilizing spatial-domain decomposition and message-passing interface communication to distribute workloads across processors. It supports multi-backend GPU acceleration v
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models. This project aims to establish an extensible codebase to minimize the efforts in force field parameterization, and to ease the force and…
Muse (Mixture builder for simulation environments) is a Python package for rapidly building amorphous solids and liquid mixtures from relaxed solid-state structures on Materials Project. It uses Packmol for packing molecules into simulation cells and supports density equilibration through…
