Molecular Dynamics– tag –
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MLIP Enhanced Sampling Simulations Uncover Dynamic Conformations and Catalytic Implications of Au9 Nanocluster Confined in UiO-66-NH2 MOF
ChemRxiv USA Overview This research meticulously investigated the structural and dynamic behavior of an Au9 nanocluster confined within a UiO-66-NH2 MOF using machine learning interatomic potential (MLIP)-driven enhanced sampling simulat... -
LLM Automates Thermal Transport Screening in Co-Cr-Ni Medium-Entropy Alloys, Proving Concept for Autonomous Materials Discovery Workflow
ChemRxiv USA Overview This study presents a reproducible, closed-loop workflow integrating a Large Language Model (LLM) decision module with molecular dynamics simulations to automate thermal transport screening in Co-Cr-Ni medium-entrop... -
NVIDIA Unveils ALCHEMI NIM Microservices to Significantly Accelerate Chemistry and Materials Science Discoveries with New AI Software
NVIDIA News USA Overview NVIDIA has introduced new AI software, including ALCHEMI NIM microservices, poised to significantly accelerate scientific discovery in chemistry and materials. ALCHEMI specifically targets batched geometry relaxa... -
Hugging Face Papers Unveil Electronic Density Generative Framework Combining 3D Convolutional Autoencoders and Latent Diffusion Models
Hugging Face International Overview A generative framework for learning electronic density's latent space dynamics has been introduced in Hugging Face's paper collection. This framework combines 3D convolutional autoencoders with latent ... -
UniFFBench Evaluates Universal Machine Learning Force Fields (UMLFFs) Against Experimental Measurements, Assessing Simulation Stability, Structural Fidelity, and Elastic Properties
arXiv International Overview A new benchmark framework, UniFFBench, has been released to evaluate Universal Machine Learning Force Fields (UMLFFs) against experimental measurements for diverse mineral systems. UniFFBench rigorously asses...
