Anthony Onwuli

3 weeks ago | zenodo.org | Anthony Onwuli |Alex Moriarty |Dan Davies |Aron Walsh

<!-- Release notes generated using configuration in .github/release.yml at master --> What's Changed SMACT Metallicity Handling Enhancements by @ryannduma in https://github.com/WMD-group/SMACT/pull/367 Changes to the smact_validity function to allow for early short-circuiting resolving issue #378 by @ryannduma in https://github.com/WMD-group/SMACT/pull/379 Merge develop into master branch by @AntObi in https://github.com/WMD-group/SMACT/pull/392 Updated oxidation.py and its tests by @KingaMas...

Jan 15, 2025 | pubs.rsc.org | Hyunsoo Park |Anthony Onwuli |Keith T. Butler

Mapping inorganic crystal chemical space The combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or are accessible synthetically. Here, we enumerate binary, ternary, and quaternary element and species combinations to produce an extensive library of over 1010 stoichiometric inorganic compositions.

Jan 13, 2025 | zenodo.org | Anthony Onwuli |Alex Moriarty |Dan Davies |Aron Walsh

<!-- Release notes generated using configuration in .github/release.yml at master --> What's Changed Make the Materials Project tests optional by @AntObi in https://github.com/WMD-group/SMACT/pull/360 Correct the python version in the docs by @KingaMas in https://github.com/WMD-group/SMACT/pull/359 Include crystal space utils in package build by @AntObi in https://github.com/WMD-group/SMACT/pull/361 New Contributors @KingaMas made their first contribution in...

Jul 10, 2024 | zenodo.org | Anthony Onwuli |Alex Moriarty |Dan Davies |Adam Jackson |Aron Walsh |Jonathan M. Skelton | +5 more

<!-- Release notes generated using configuration in .github/release.yml at master --> What's Changed smact_validity function now available to check if a composition would pass the SMACT chemical filters by @AntObi in https://github.com/WMD-group/SMACT/pull/252 [WIP] Add option to use pre-supplied embeddings within SMACT for the dopant_prediction module by @AntObi in https://github.com/WMD-group/SMACT/pull/260 Fix tests by @AntObi in https://github.com/WMD-group/SMACT/pull/233 If eneg None...

Apr 16, 2024 | pubs.rsc.org | Hyunsoo Park |Anthony Onwuli |Keith T. Butler |Aron Walsh

Mapping inorganic crystal chemical space The combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or are accessible synthetically. Here, we enumerate binary, ternary, and quaternary element and species combinations to produce an extensive library of over 10^10 stoichiometric inorganic compositions.