ContinuouSP is an energy-based crystal structure prediction model whose modified CGCNN energy is provably invariant and continuous; benchmarks show it exceeds predict-optimize baselines and matches some generative models, but trails DiffCSP on MP-20 and MPTS-52.
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ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity
ContinuouSP is an energy-based crystal structure prediction model whose modified CGCNN energy is provably invariant and continuous; benchmarks show it exceeds predict-optimize baselines and matches some generative models, but trails DiffCSP on MP-20 and MPTS-52.