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Correcting the Proton Energy FW #765

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Merged
Zhuoying merged 8 commits into from
Oct 12, 2022
Merged

Correcting the Proton Energy FW #765

Zhuoying merged 8 commits into from
Oct 12, 2022

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@rdguha1995
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@rdguha1995 rdguha1995 commented Sep 23, 2022

Summary

The Proton Energy Firework was refined

  • Earlier the energy was approximated by subtracting the energy of H from a pymatgen molecule consisting of one proton and 1 H atom separated at a large distance.
  • This has been refined - now the energy is approximated by subtracting the energy of water from a hydronium ion (H3O+)

TODO (if any)

Needs a CI test run

@Zhuoying Zhuoying merged commit 1459100 into hackingmaterials:main Oct 12, 2022
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@rdguha1995 @Zhuoying