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The deep potential generator

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thirdorder, help compute anharmonic IFCs from minimal sets of displacements with GULP and LAMMPS.

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Tangent is a new, free, and open-source Python library for automatic differentiation.

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JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

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Data Structure and Algorithms

Watch FengGo/dpgen_siesta forked from LiuJianpeng/dpgen_siesta

The deep potential generator

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website

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Atomify - a realtime LAMMPS visualizer