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Commits on Apr 24, 2022

• Update README.md

  simonaxelrod

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• Update README.md

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• Update README.md

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Commits on Feb 11, 2022

• Updates to tutorial 3

  

  Simon Axelrod

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• Updates to tutorial 4

  

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• Updates to tutorial 4

  

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• Merge branch 'master' of github.com:learningmatter-mit/geom

  

  Simon Axelrod

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• Update tutorial 4

  

  Simon Axelrod

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Commits on Feb 10, 2022

• Update README.md

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Commits on Feb 9, 2022

• Camera-ready DFT comparison tutorial

  

  Simon Axelrod

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• Camera-ready DFT comparison tutorial

  

  Simon Axelrod

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• Merge branch 'master' of github.com:learningmatter-mit/geom

  

  Simon Axelrod

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• Camera-ready MoleculeNet tutorial

  

  Simon Axelrod

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• Update README.md

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• Updates to moleculenet tutorial and compare.py

  

  Simon Axelrod

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Commits on Feb 7, 2022

• Comparing ensembles tutorial with final single point data

  

  Simon Axelrod

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Commits on Jan 24, 2022

• Update to loading moleculenet

  

  Simon Axelrod

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• Update to comparing ensembles

  

  Simon Axelrod

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Commits on Jan 21, 2022

• Updates to loading_molecule_net tutorial

  

  Simon Axelrod

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• Updates to loading_molecule_net tutorial

  

  Simon Axelrod

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• Updates to comparing_ensembles tutorial

  

  Simon Axelrod

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Commits on Dec 17, 2021

• Further clarification on single points

  

  Simon Axelrod

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Commits on Dec 16, 2021

• Clarify which conformers have single-point DFT energies

  

  Simon Axelrod

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Commits on Dec 14, 2021

• Clean up

  

  Simon Axelrod

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• When comparing geometries to their seed crest geometry, first figure out whether you can trust that comparison

  

  Simon Axelrod

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• When comparing geometries to their seed crest geometry, first figure out whether you can trust that comparison

  

  Simon Axelrod

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Commits on Dec 9, 2021

• Updated MoleculeNet tutorial

  

  Simon Axelrod

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