RxnNet
Version 2 2024-11-20, 06:58Version 2 2024-11-20, 06:58
Version 1 2024-07-10, 06:55Version 1 2024-07-10, 06:55
software
posted on 2024-11-20, 06:58 authored by Rasmus Fromsejer<p dir="ltr">Copyright © 2024, DTU - Technical University of Denmark<br><br>This code 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 <a href="https://doi.org/10.1038/s41524-024-01404-5" rel="noreferrer" target="_blank">npj computational materials</a>.<br><br>See README in repository for information about use and more.</p><p><br></p><p dir="ltr">CHANGELOG:</p><ul><li>In this version of the repository the empty reaction and database files were fixed.</li><li>The formula for the standard deviation mistakenly used a degree of freedom of 1 in the previous version of the code which has now been changed to 0 in order to reflect the procedure in the paper (which was used for the results with std. dev. presented in the paper).</li></ul><p dir="ltr"><br></p>
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