Technical University of Denmark
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reaction_network_data.zip (948.81 MB)

Reaction network for solids - datasets and results.

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posted on 2024-07-10, 06:55 authored by Rasmus FromsejerRasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios KontogeorgisGeorgios Kontogeorgis, Xiaodong LiangXiaodong Liang

This data repository was created by Rasmus Fromsejer (Technical University of Denmark) to supplement the research paper "Accurate Formation Enthalpies of Solids Using Reaction Networks" by Rasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios Kontogeorgis and Xiaodong Liang in npj computational materials (Accepted in principle).


The data repository consists of:

  1. a directory with results and databases in .csv format excluding detailed information about the reactions used in the reaction network predictions (.csv/)
  2. a directory with the results including detailed information about the reactions used in the reaction network predictions in gzipped .pkl format including detailed information about the reactions used in the reaction network predictions (.pkl/).


Refer to the READMEs in the aforementioned directories for detailed information about the directories, files and the file contents.

Funding

European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement no. 832460), ERC Advanced Grant project “New Paradigm in Electrolyte Thermodynamics”

New Paradigm in Electrolyte Thermodynamics

European Research Council

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Department of Chemical Engineering at the Technical University of Denmark

History

ORCID for corresponding depositor