Meso-scale all-atom simulations with Orb-v3 open a new frontier in materials science and chemistry. This post discusses using ASE for molecular dynamics on GPUs (A100, H100, H200) via Modal, enabling larger, more affordable simulations than traditional DFT. It highlights metallic glass formation, crystallization, annealing, and emergent phenomena that arise from thousands of atoms. The focus is on a breakthrough in non-conservative architectures that balance memory use and speed, making complex systems feasible to study.
