Combining computational chemistry and machine learning to develop methods for predictive solid state spectroscopy
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Fritz-Haber Institut der Max Planck Gesellschaft
- Berlin, Germany
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01:51
(UTC +01:00) - harpaf13.github.io
- @ScienceAnge
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mizoguchi-correction
mizoguchi-correction PublicPython script for reading a CASTEP coreloss calculation and calculating the transition energy as corrected by Mizoguchi et al (2009)
Python 1
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data.copper-phosphides
data.copper-phosphides PublicThis repository accompanies the paper Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries by Angela Harper, Matthew Evans & Andrew Morris (arXiv 2005.053…
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ml-evs/matador
ml-evs/matador Public⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
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