Domestic software breaks world record in molecular dynamics simulation scale

MarsBitNews · 2026-04-02T09:57:19+00:00

LongXun Kuangteng's Machine Learning Force Field MatPL, based on a domestically developed WanKa supercluster, has achieved a breakthrough by performing the world's first liquid water molecular dynamics simulation at a scale of 41.47 billion atoms, setting a new world record. This marks the feasibility of a fully domestic ecosystem for scientific research simulation software in the AI era.

MarsBitNews

2026-04-02 09:57:19

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Mars Finance News: On April 2, 2026, according to recent reports, the MatPL machine learning force field by Longxun Kuangteng leveraged a domestically produced supercomputer cluster of high-performance card supercomputers on the core nodes of the supercomputing internet. It enabled liquid water molecular dynamics simulations at a scale of 41.47 billion atoms. This achievement set a new world record for the scale of molecular dynamics simulations, making it possible— for the first time— to carry out atom-precision research on complex new materials, battery interfaces, and biological macromolecules at the 700-nanometer scale. Following the 29 billion-atom simulation result, this domestically coordinated software-and-hardware collaboration once again broke the world record, indicating that the scale limits of machine learning force field (MLFF) simulations have been substantially surpassed, while also proving the feasibility of a fully domestically developed ecosystem path for scientific simulation software in the AI era. (Wide-Angle Observation)

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