CH2O coordinate manifolds and their analysis for the paper "A global view of reactive coordinate manifolds from nonlinear dimensionality reduction"
CH2O coordinate manifolds and their analysis for the paper "A global view of reactive coordinate manifolds from nonlinear dimensionality reduction"
This dataset contains the the following data created for the paper "A global view of reactive coordinate manifolds from nonlinear dimensionality reduction" by Dmitrij Rappoport. The data was generated using the manic open-source code that is publicly accessible at https://bitbucket.org/rappoport/manic/. All the data in this dataset is for the CH2O coordinate manifold Data listing: MCMC chains (using uniform sampling, average-distance weighted sampling, Jacobian-norm weighted sampling) - mcmc/uniform-sampling - mcmc/ave-distance-weighted - mcmc/jacobian-norm-weighted MLE dimension estimates (from uniform sampling, average-distance weighted sampling, Jacobian-norm weighted sampling) - mle/uniform-sampling - mle/ave-distance-weighted - mle/jacobian-norm-weighted Isomap embeddings for d = 2, 3, 4, 6 (from uniform sampling, average-distance weighted sampling, Jacobian-norm weighted sampling) - isomap/uniform-sampling - isomap/ave-distance-weighted - isomap/jacobian-norm-weighted LLE embeddings for d = 2 (from uniform sampling) - isomap/uniform-sampling Embedding of critical points of the CH2O PES in coordinate manifolds (from uniform sampling, average-distance weighted sampling, Jacobian-norm weighted sampling) - isomap-nystrom/uniform-sampling - isomap-nystrom/ave-distance-weighted - isomap-nystrom/jacobian-norm-weighted
- University of California, Irvine United States
potential energy surfaces, manifold learning, chemical reactions, nonlinear dimensionality reduction
potential energy surfaces, manifold learning, chemical reactions, nonlinear dimensionality reduction
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