UCL-DDMD/discomat

Digital Materials Discovery Framework - Integrating Computational Materials Modelling, Digitalisation of Materials Data, Machine Learning and Semantics for accelerated Discovery of Materials

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Chemical elements llibrary 2 months ago

AI Summary: Develop a chemical element library that allows instantiation of elements using ontology classes, conversion to and from formats like ASE/pymatgen, and integration with the CrystalBasis ontology class within the DiscoMat materials discovery framework. This library should facilitate seamless handling of chemical elements within the platform.

Complexity: 4/5

good first issue

UCL-DDMD/discomat

Digital Materials Discovery Framework - Integrating Computational Materials Modelling, Digitalisation of Materials Data, Machine Learning and Semantics for accelerated Discovery of Materials

Python