Simulation Package for Ab-initio Real-space Calculations

NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z

A lightweight ab initio molecular dynamics simulation program

Molecular dynamics package designed for the SIESTA DFT code.

Python package for enhancing VASP AIMD simulations and analysis

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

Tutorials for the SOMD code.

Force-kernel eABF: a PLUMED enhanced-sampling plugin that delivers smooth mean-force estimates and free-energy landscapes from the earliest stages of sampling.

Resilience Structures for Cats Effect

A simple simulator of different implementations of TCP Protocol

🤖 Enhance your coding efficiency with SPARC, a command-line AI assistant that executes code, manages files, and visualizes architecture seamlessly.

A comprehensive framework of AIMD simulations and Rietveld refinement data explaining the 3.2-fold enhancement of CO2 adsorption in humid Cs-RHO zeolites.

Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."

A visual walkthrough of TCP's slow start and AIMD congestion control.

Existence of a Unique Invariant Measure and Ergodic Property in an AIMD-based Multi-resource Allocation system.