MOF workflow #1163
MOF workflow #1163
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src/atomate2/common/jobs/mof.py
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| This class wraps the zeo++ executable to calculate pore properties | ||
| using given sorbate species. |
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Could you add the properties that one gets?
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I just updated the information. There are many information you can get so one need to have a look at the zeo++ website
src/atomate2/common/jobs/mof.py
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| output["is_mof"] = False | ||
| if all( | ||
| k in output["N2"] |
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I just made it more general, now you can input a dictionary
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Happy to review once this is ready. |
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You may wish to consider using the conda-installable fork of zeo++ that has been patched by EPFL: https://github.com/lsmo-epfl/zeopp-lsmo |
src/atomate2/common/jobs/mof.py
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| output["is_mof"] = ( | ||
| output["N2"]["PLD"] > 2.5 | ||
| and output["N2"]["POAV_Volume_fraction"] > 0.3 | ||
| and output["N2"]["POAV_A^3"] > output["N2"]["PONAV_A^3"] | ||
| and output["N2"]["POAV_Volume_fraction"] | ||
| > output["N2"]["PONAV_Volume_fraction"] | ||
| ) |
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I would suggest calling this is_porous and not is_mof. What if you want to run this on a zeolite?
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I just made it more general, now you can input a dictionary. It is not necessary is_mof anymore!
tjaffrel
changed the title
Summary
Include a summary of major changes in bullet points:
Additional dependencies introduced (if any)
TODO (if any)
Add the full workflow for MOF optimization, filtering step, combination with MLFF (more broadly ase calculator), widom insertion Monte Carlo Simulation to compute Henry coefficients, averaged interaction energy, and heat of adsorption with MLFF. Create Documentation.