#GPUMD

@shunda-chen.bsky.social

7 months ago

Metastability and Ostwald step rule in the crystallisation of diamond and graphite from molten carbon - Nature Communications Molecular simulations reveal how diamond and graphite crystallize from molten carbon. Following Ostwald’s step rule, the liquid’s low density drives metastable graphite formation even within the diamo...

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

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Shunda Chen

@shunda-chen.bsky.social

1 year ago

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational inte

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

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Shunda Chen

@shunda-chen.bsky.social

1 year ago

Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computationa

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

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Posts tagged #GPUMD