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Program to classify structures of different composition?

You may want to look into cluster expansion codes since a big part of them is mapping different structures back onto a primitive structure. Here are a few: ATAT CASM CLEASE ICET
kpoint's user avatar
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1 vote

Energy of formation Vs Formation Energy Vs Heat of Formation Vs Energy Above Hull differences

Since you mentioned the Materials Project, I assume you are talking about computational results. Formation energy is the energy with respect to some reference states. This is used for example with DFT ...
kpoint's user avatar
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5 votes

How easy is it to distinguish water from ions in xray crystallography?

This 2017 paper about CheckMyMetal describes in details how one can distinguish various ions from water and other ions. In principle, atomic species could be more effectively determined from anomalous ...
marcin's user avatar
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