WMD-group / SMACT

What it does

• At the core of SMACT are Element and Species (element in a given oxidation state) classes that have various properties associated with them.
• Oxidation states that are accessible to each element are included in their properties.
• Element compositions can be screened through based on the heuristic filters of charge neutrality and electronegativity order. This is handled using the screening module and this publication30155-3>) describes the underlying theory. An examp
• Further filters can be applied to generated lists of compositions in order to screen for particular properties. These properties are either intrinsic properties of elements or are calculated for compositions using the properties module. For
• Compositions can also be filtered based on sustainability via the abundance of elements in the Earth's crust or via the HHI scale.