ORION is a universal ML force field for organic molecules that reaches near-DFT accuracy on forces while running 215 times faster than ReaxFF by using a unified top-down and bottom-up training dataset strategy.
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ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force Field
ORION is a universal ML force field for organic molecules that reaches near-DFT accuracy on forces while running 215 times faster than ReaxFF by using a unified top-down and bottom-up training dataset strategy.