Skala community edition update: GPU4PySCF support is in ✅
That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).
Install docs are in the repo README: github.com/microsoft/sk...
#DFT #PySCF #GPU #GPU4PySCF #CompChem
Our neural-network XC functional, Skala, is available in the cloud in Azure AI Foundry, on PyPI as an open-source Python package with hookups to PySCF and ASE, and via the C++ library GauXC for any third-party DFT code. If you find anything interesting about Skala, please let us know, we're curious!
09.10.2025 16:26 — 👍 5 🔁 1 💬 0 📌 1
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Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, green fertilizers, precision drug discovery, and more. www.microsoft.com/en-us/resear...
18.06.2025 10:08 — 👍 37 🔁 10 💬 2 📌 3We're excited to reveal this major advance in computational chemistry, an AI model called Skala @MSFTResearch for the exchange-correlation functional, accurate enough, and super fast, for precise in silico predictions of chemical experiments. An early access program is now open.
18.06.2025 12:43 — 👍 6 🔁 4 💬 0 📌 0Super excited and proud of this work, check it out! 👇
18.06.2025 11:59 — 👍 3 🔁 0 💬 0 📌 0