Here is the link to the paper titled "Identification of short-range ordering motifs in semiconductors": www.science.org/doi/10.1126/...

A new paper published in Science: Short-range order in semiconductors has been directly confirmed, offering a new way to engineer electronic properties for advanced microelectronics & quantum devices. www.science.org/doi/10.1126/... @science.org @berkeleylab.lbl.gov @gwu1821.bsky.social #EFRC

Water is the most anomalous liquid and extremely hard to model. We made a breakthrough with a machine-learning framework (NEP-MB-pol) that captures water’s quantum nature and simultaneously predicts its structural, thermodynamic, and transport properties. www.nature.com/articles/s41...

Thank you @physicsworld.bsky.social for covering our work on homogeneous nucleation of graphite and diamond from molten carbon. Did I show you this? physicsworld.com/a/graphite-h... www.nature.com/articles/s41...

Our recent study used machine-learning MD simulations to uncover carbon’s surprising crystallization behavior, shedding light on puzzling experimental results and the hidden complexity of how carbon forms graphite or diamond. 🔗 www.nature.com/articles/s41... #NEP #GPUMD #AI #MachineLearning #Diamond

Our paper "Enabling Type I Lattice-Matched Heterostructures in SiGeSn Alloys Through Engineering Composition and Short-Range Order: A First-Principles Perspective" is selected for the front cover of IEEE Journal of Selected Topics in Quantum Electronics! doi.org/10.1109/JSTQ...

Excited to share our latest work on Semiconductor-Compatible Topological Digital Alloys, just published in Materials Today! Get 50 days of free access here: authors.elsevier.com/c/1ktXH4tRoW...

Our GPU-accelerated NEP-PIMD approach offers an accessible, accurate, and scalable way to capture nuclear quantum effects in diverse materials. 🚀 Now published in J. Chem. Phys. 162, 064109 (2025) doi.org/10.1063/5.02... #NEP #GPUMD #PIMD #RPMD #TRPMD #MachineLearning #AI

Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy on desktop gaming GPUs! 💻 Enabled by Neuroevolution Potential (NEP) in GPUMD. Published in J. Appl. Phys. 137, 014305 (2025) doi.org/10.1063/5.02... #MachineLearning #NEP #GPUMD #graphene #AI

Dylan's first research paper outlines a workflow to calculate vibrational properties, thermal conductivity, and elastic moduli at finite temperature with #MachineLearning potentials. #open-access in J.Appl.Phys. @aip.bsky.social Collaboration with @flokno.bsky.social doi.org/10.1063/5.02...

🌟 Exciting news! We're now on Bluesky! Follow us and join the conversation with #F24MRS. Stay connected with the latest updates and insights from the materials community!

Hello, it's me. I'm in California dreaming about who I used to be. When I was younger and free.

🚨 Hello #machinelearning #compchem friends. After many months of careful coding, checking, optimization and renaming all classes, we are happy to announce torch-pme - a fast and flexible library to incorporate long-range physics into atomistic ML models.

Welcome to all the newcomers to #ChemSky 🧪 I don't post much, but you'll get a dose of #compchem and materials discovery, a bit of #machinelearning (with skepticism) and some sprinkling of #Pittsburgh (including @pitt.bsky.social and @pittchem.bsky.social) Enjoy some recent @avogadro.cc renders

As my first post on @bsky.app, I'm happy to announce the publication of a paper describing the new (very fast!) GPU version of our RASPA simulation code, gRASPA. Congratulations to Zhao Li and the team!

Hello! I'm posting this both here and on the X-rated site, let's see where it gets more re-posts 😇. We are looking for a research software engineer to help us develop (even) better code for #compchem #atomicscale #machinelearning. Check out the specs and apply! www.epfl.ch/labs/cosmo/i...

🎉 Exciting news! Our unified neuroevolution potential (UNEP-v1) is now published in Nature Communications! Read it here 🔗 nature.com/articles/s41... #AI #MachineLearning #MaterialsScience #MD #GPU