Participated in the NSCC x NVIDIA Open Hackathon 2026

This week, I took part in the National Supercomputing Centre (NSCC) Singapore x NVIDIA Open Hackathon 2026, exploring NSCC's new ASPIRE 2B supercomputer and NVIDIA's accelerated computing software stack.

Our team, Bits2Atoms, worked on accelerating Wyckoff gene-to-structure reconstruction for crystal structure prediction. By extending NVIDIA ALCHEMI's GPU-batched geometry relaxation with in-flight dynamic batching and a symmetry-reduced optimizer, we achieved up to ~31× faster relaxation compared with serial processing on a single NVIDIA H200 on ASPIRE 2B.

It was exciting to see how much performance can be unlocked by combining a GPU-native framework like ALCHEMI with problem-specific algorithmic improvements. Thank you to our NVIDIA mentor, my teammates, and the NSCC team for organizing the hackathon and providing access to ASPIRE 2B.