Atomistic simulations help researchers understand how molecules and materials behave, from chemical reactions and phase transitions to mechanical failure. These simulations come with a cost-accuracy trade-off. Quantum-mechanical methods such as density functional theory (DFT) can provide accurate energies and forces, but their computational cost often limits their use for large systems or long simulations. Classical interatomic potentials are much faster, but their fixed functional forms limit accuracy and generalizability across different atomic environments. Machine learning interatomic potentials (MLIPs) help bridge this gap. They use neural networks to predict potential energies and interatomic forces at a fraction of the cost, enabling researchers to study larger systems and longer timescales while retaining much of the required accuracy.
Unlocking Tensor Core Performance for Machine Learning Interatomic Potentials

From the official release
This is a short excerpt. Read the full announcement on the official source.
Continue on developer.nvidia.com → (opens in a new window)Related stories

Why Waiting for Ready Data Is Riskier Than Starting AI Now
Snowflake Blog
How a good prescription became a bad rule The advice to fix data before using AI was written for a different world. When enterprise data lived in on-premises silos with proprietary storage formats, running analytics across multiple systems meant physically moving data into one pl

Smarter cost controls for serverless
Databricks Blog
At Databricks, our serverless compute usage has grown more than 3x in the past year,...

Granite Switch 4.1.1 — Update models like you update software
Hugging Face Blog
a]:hidden" Granite Switch 4.1.1 — Update models like you update software Enterprise Article Published October 29, 2026 Upvote 10 +4 Kate Soule katesoule Follow ibm granite Luis A Lastras GrizleeBer Follow ibm granite Subhajit Chaudhury subhajit1412 Follow ibm granite Abraham Daniels abedaniels Follow ibm granite :la...

Unleash The Power Of EVA-01: Introducing The Razer│Evangelion (EVA-01) Collection
Razer NewsroomRazer PR
Launching exclusively across Asia Pacific, the Razer │ EVANGELION (EVA-01) Collection brings EVA-01’s unmistakable purple-and-green armor to high-performance gaming gear. Razer , the leading global lifestyle brand for gamers, has partnered with EVANGELION to unveil the Razer│EVAN

How Procore is powering construction analytics with OpenSharing
Databricks Blog
Connecting an industry built on disconnected dataConstruction runs on data that rarely sits in one place...

Introducing AnySpeechRecognizer and AnyDecisionModel: Open Models for Speech and Decisions on Apple Platforms
Hugging Face Blog
a]:hidden" Introducing AnySpeechRecognizer and AnyDecisionModel: Open Models for Speech and Decisions on Apple Platforms Published October 29, 2026 Update on GitHub Upvote 3 Mattt mattt Follow :last child]:mb 0" Language models can do a lot. They write, summarize, translate, and call tools. But they're only a small ...
