Revised: observed workflow behavior (not documented bugs), honest ASE citation, ICSD-anchored CIF construction, three-point pre-DFT gate

This post explains how to run VASP with GPU acceleration inside Modal. It uses VASP version 6.3.0 and should work for other 6.x.x builds. The idea is to create a Modal Image that has an OpenACC-enabled GPU workflow, based on NVIDIA’s HPC SDK. The result is a self-contained image that can run GPU-accelerated VASP calculations in a serverless Modal environment.

explains how to pick from eight Orb-v3 models that balance accuracy, speed, and memory for atomistic simulations. The post breaks down model names (orb-v3-X-Y-Z), where X is how forces are computed, Y is neighbor limits, and Z is the training dataset (omat or mpa). It compares conservative vs direct force calculations, unlimited vs limited neighbors, and AIMD-based -omat versus MPTraj/Alexandria-based -mpa models. Readers gain practical guidance for phonon calculations, geometry optimization, and molecular dynamics, including which models excel at energy conservation, speed, or large-scale simulations. The piece also covers workflow tips, performance at scale, and licensing (Apache 2.0). Use this guide to choose the right Orb-v3 model for your system size and research goals.

This week I added two new services for crystal (CIF) generation. I took some time to test out Modal and it turns out it was exactly what I've been looking for. Many of these models are GPU intensive a

Came across this workflow researching some permanent magnet work. I haven't fully explored the code or how much this work will help, but sharing here to reference later because stuff is hard to find o

Having a little fun generating some visuals in Midjourney to represent the superconductors team. So many cool styles to test out.