ORNL Developer Blog

At Oak Ridge National Laboratory, we engage in software development and create cutting edge computational tools in diverse areas spanning across our mission space. This developer blog hosts advice, source code recipes, and short technical announcements relevant to software development occurring in all directorates of ORNL.

Developer Articles

Running Nequip/Allegro on Frontier

The MIR-group has provided a major update to Allegro, including performance tuning for model training on large datasets... In this HOWTO, we'll walk through steps to run the newer release on Frontier.

Collecting Atomic Datasets

There are many, many datasets of atomic structures out there. However, most of them define and use their own storage format. In this post, I'll go over how to import completed VASP calculations to ASE.db format.

Predicting Chemical and Material Molecular Properties With HydraGNN

This article walks through using HydraGNN to predict the energies, band gaps, and partial charges of small molecules including H, C, N O, and F atoms from the QM9 dataset.

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