Machine learning interatomic potentials (MLIPs) are transforming the landscape of computational chemistry and materials science. MLIPs enable atomistic...

Machine learning interatomic potentials (MLIPs) are transforming the landscape of computational chemistry and materials science. MLIPs enable atomistic simulations that combine the fidelity of computationally expensive quantum chemistry with the scaling power of AI. Yet, developers working at this intersection face a persistent challenge: a lack of robust, Pythonic toolbox for GPU…

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