Posts by Kelvin Lee
Simulation / Modeling / Design
Apr 14, 2026
Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit
For decades, computational chemistry has faced a tug-of-war between accuracy and speed. Ab initio methods like density functional theory (DFT) provide high...
14 MIN READ
Simulation / Modeling / Design
Dec 19, 2025
Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops
Machine learning interatomic potentials (MLIPs) are transforming the landscape of computational chemistry and materials science. MLIPs enable atomistic...
10 MIN READ