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| MIT license | https://patch-diff.githubusercontent.com/WMD-group/SMACT |
| https://doi.org/10.21105/joss.01361 |
| https://doi.org/10.5281/zenodo.5553202 |
| http://smact.readthedocs.org/en/latest/?badge=latest |
| https://opensource.org/licenses/MIT |
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| https://github.com/psf/black |
| https://pypi.org/project/SMACT/ |
| https://anaconda.org/conda-forge/smact |
| https://github.com/WMD-group/SMACT/issues |
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| https://deepwiki.com/WMD-group/SMACT |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#smact |
| https://smact.readthedocs.io/en/latest/ | https://smact.readthedocs.io/en/latest/ |
| https://smact.readthedocs.io/en/latest/examples.html | https://smact.readthedocs.io/en/latest/examples.html |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/blob/master/SMACT.png |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#statement-of-need |
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| https://patch-diff.githubusercontent.com/WMD-group/SMACT#getting-started |
| the docs | https://smact.readthedocs.io/en/latest/ |
| examples | https://smact.readthedocs.io/en/latest/examples.html |
| tutorials | https://smact.readthedocs.io/en/latest/tutorials.html |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#code-features |
| Element | https://smact.readthedocs.io/en/latest/smact.html#smact.Element |
| Species | https://smact.readthedocs.io/en/latest/smact.html#smact.Species |
| screening module | https://smact.readthedocs.io/en/latest/smact.screening.html |
| this publication | https://www.cell.com/chem/fulltext/S2451-9294(16)30155-3 |
| outlined in the docs | https://smact.readthedocs.io/en/latest/examples/filter.html |
| properties module | https://smact.readthedocs.io/en/latest/smact.properties.html |
| this publication | https://pubs.rsc.org/en/content/articlehtml/2018/sc/c7sc03961a |
| solid-state energy scale | https://www.sciencedirect.com/science/article/pii/S0022459615300888 |
| oxidation_states module | https://smact.readthedocs.io/en/latest/smact.oxidation_states.html |
| a data-driven model | https://pubs.rsc.org/en/content/articlelanding/2018/fd/c8fd00032h#!divAbstract |
| HHI scale | https://pubs.acs.org/doi/10.1021/cm400893e |
| see this example | https://smact.readthedocs.io/en/latest/tutorials/smact_generation_of_solar_oxides.html |
| ElementEmbeddings | https://github.com/WMD-group/ElementEmbeddings |
| builder module | https://smact.readthedocs.io/en/latest/smact.builder.html |
| lattice_parameters module | https://smact.readthedocs.io/en/latest/smact.lattice_parameters.html |
| lattice module | https://smact.readthedocs.io/en/latest/smact.lattice.html |
| distorter module | https://smact.readthedocs.io/en/latest/smact.distorter.html |
| Atomic Simulation Environment | https://wiki.fysik.dtu.dk/ase/ |
| structure prediction | https://smact.readthedocs.io/en/latest/smact.structure_prediction.html |
| dopant prediction | https://smact.readthedocs.io/en/latest/smact.dopant_prediction.html |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#list-of-modules |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#requirements |
| Atomic Simulation Environment | https://wiki.fysik.dtu.dk/ase |
| spglib | http://atztogo.github.io/spglib |
| pymatgen | https://pymatgen.org |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#installation |
| https://github.com/wmd-group/smact | https://github.com/wmd-group/smact |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#license-and-attribution |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#development-notes |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#bugs-features-and-questions |
| Issue Tracker | https://github.com/WMD-group/smact/issues |
| the docs | https://smact.readthedocs.io/en/latest/ |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#code-contributions |
| "Fork and Pull" | https://guides.github.com/activities/forking/ |
| PEP8 | http://www.python.org/dev/peps/pep-0008 |
| Google's house style | https://google.github.io/styleguide/pyguide.html |
| contributing guide | https://patch-diff.githubusercontent.com/WMD-group/SMACT/blob/master/CONTRIBUTING.md |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#tests |
| GitHub Actions | https://github.com/features/actions |
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#references |
| H. Park et al.,
"Mapping inorganic crystal chemical space" Faraday Discuss. (2024) | https://pubs.rsc.org/en/content/articlelanding/2024/fd/d4fd00063c |
| D. W. Davies et al.,
"SMACT: Semiconducting Materials by Analogy and Chemical Theory" JOSS 4, 1361 (2019) | https://joss.theoj.org/papers/7efd2f2ad60d25bdccee3fbd3fc11448 |
| D. W. Davies et al.,
"Materials discovery by chemical analogy: role of oxidation states in structure prediction" Faraday Discuss. 211, 553 (2018) | https://pubs.rsc.org/en/Content/ArticleLanding/2018/FD/C8FD00032H |
| D. W. Davies et al.,
"Computational screening of all stoichiometric inorganic materials" Chem 1, 617 (2016) | http://www.cell.com/chem/abstract/S2451-9294(16)30155-3 |
| B. R. Pamplin, "A systematic method of deriving new semiconducting compounds by structural analogy", J. Phys. Chem. Solids
25, 675 (1964) | http://www.sciencedirect.com/science/article/pii/0022369764901763 |
| smact.readthedocs.io | https://smact.readthedocs.io |
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materials-screening
| https://patch-diff.githubusercontent.com/topics/materials-screening |
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materials-design
| https://patch-diff.githubusercontent.com/topics/materials-design |
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Readme
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#readme-ov-file |
|
MIT license
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#MIT-1-ov-file |
|
Contributing
| https://patch-diff.githubusercontent.com/WMD-group/SMACT#contributing-ov-file |
| Please reload this page | https://patch-diff.githubusercontent.com/WMD-group/SMACT |
|
Activity | https://patch-diff.githubusercontent.com/WMD-group/SMACT/activity |
|
Custom properties | https://patch-diff.githubusercontent.com/WMD-group/SMACT/custom-properties |
|
129
stars | https://patch-diff.githubusercontent.com/WMD-group/SMACT/stargazers |
|
18
watching | https://patch-diff.githubusercontent.com/WMD-group/SMACT/watchers |
|
28
forks | https://patch-diff.githubusercontent.com/WMD-group/SMACT/forks |
|
Report repository
| https://patch-diff.githubusercontent.com/contact/report-content?content_url=https%3A%2F%2Fgithub.com%2FWMD-group%2FSMACT&report=WMD-group+%28user%29 |
| Releases
29 | https://patch-diff.githubusercontent.com/WMD-group/SMACT/releases |
|
v3.2.0
Latest
Jul 31, 2025
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/releases/tag/v3.2.0 |
| + 28 releases | https://patch-diff.githubusercontent.com/WMD-group/SMACT/releases |
| Packages
0 | https://patch-diff.githubusercontent.com/orgs/WMD-group/packages?repo_name=SMACT |
| Please reload this page | https://patch-diff.githubusercontent.com/WMD-group/SMACT |
| Contributors
21 | https://patch-diff.githubusercontent.com/WMD-group/SMACT/graphs/contributors |
|
| https://github.com/AntObi |
|
| https://github.com/a-ws-m |
|
| https://github.com/apps/dependabot |
|
| https://github.com/apps/github-actions |
|
| https://github.com/KingaMas |
|
| https://github.com/dandavies99 |
|
| https://github.com/aronwalsh |
|
| https://github.com/ajjackson |
|
| https://github.com/ryannduma |
|
| https://github.com/apps/pre-commit-ci |
|
| https://github.com/JiwooChloeLee |
|
| https://github.com/keeeto |
|
| https://github.com/Panyalak |
|
| https://github.com/apps/coderabbitai |
| + 7 contributors | https://patch-diff.githubusercontent.com/WMD-group/SMACT/graphs/contributors |
|
Python
91.0%
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/search?l=python |
|
TeX
4.6%
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/search?l=tex |
|
Batchfile
2.2%
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/search?l=batchfile |
|
Makefile
2.2%
| https://patch-diff.githubusercontent.com/WMD-group/SMACT/search?l=makefile |
|
| https://github.com |
| Terms | https://docs.github.com/site-policy/github-terms/github-terms-of-service |
| Privacy | https://docs.github.com/site-policy/privacy-policies/github-privacy-statement |
| Security | https://github.com/security |
| Status | https://www.githubstatus.com/ |
| Community | https://github.community/ |
| Docs | https://docs.github.com/ |
| Contact | https://support.github.com?tags=dotcom-footer |