Data from: A polymer dataset for accelerated property prediction and design

Tran HD, Mannodi-Kanakkithodi A, Kim C, Sharma V, Pilania G, Ramprasad R

Date Published: March 1, 2016

DOI: http://dx.doi.org/10.5061/dryad.5ht3n

 

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Title A polymer dataset for accelerated property prediction and design
Downloaded 101 times
Description This tarball includes 1073 CIF files, each of them provides the optimized structure and the accompanied properties calculated with first-principles computations. The README.txt file provides details on the inputs of the runs used to calculate the properties reportes.
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Download README.txt (703 bytes)
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When using this data, please cite the original publication:

Tran HD, Mannodi-Kanakkithodi A, Kim C, Sharma V, Pilania G, Ramprasad R (2016) Data from: A polymer dataset for accelerated property prediction and design. Scientific Data 3: 160012. http://dx.doi.org/10.1038/sdata.2016.12

Additionally, please cite the Dryad data package:

Tran HD, Mannodi-Kanakkithodi A, Kim C, Sharma V, Pilania G, Ramprasad R (2016) Data from: A polymer dataset for accelerated property prediction and design. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.5ht3n
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