NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z
Molecular dynamics package designed for the SIESTA DFT code.
Python package for enhancing VASP AIMD simulations and analysis
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
A comprehensive framework of AIMD simulations and Rietveld refinement data explaining the 3.2-fold enhancement of CO2 adsorption in humid Cs-RHO zeolites.
🤖 Enhance your coding efficiency with SPARC, a command-line AI assistant that executes code, manages files, and visualizes architecture seamlessly.
AIMD dynamic concurrency gate for multi-agent kanban boards. Auto-adjusts parallel task limit from real failure rates; zero-dependency single-file Python.
Autonomous bounded concurrent dispatch and flow governor for Heyasa
Adaptive GRE vocabulary learning tool with SM-2 & AIMD algorithms — efficient spaced repetition system.
DFT/AIMD workflow for amorphous Mo_xS_y chalcogel structural and electronic characterization, including XANES core-hole excitation energy alignment
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