Published March 31, 2023
| Version 1.0.0
Preprint
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The prioritisation of MOFs for low cost high throughout screenings through triaging and Bayesian optimisation
Description
Electronic Supporting Information for preprint publication "The prioritisation of MOFs for low cost high throughout screenings through triaging and Bayesian optimisation":
| File | Contents |
| RaspaInputFiles.tar.gz | All simulation input files required to repeat raspa 2simulations |
| AMIScreeningCode.tar.gz | All code related to the active learning and Bayesian optimisation screening of the curated database with "on the fly" raspa 2 simulations |
| ScreeningData.tar.gz | MOF descriptor files (csv), indexed cif mapping file for AMI screening code, and results files of the three samples taken: initial sample, surrogate model sample, and further random sample |
| zeo.tar.gz | Contains the dockerfile used to perform the descriptor calculations for ARC-MOF top up sample using zeo++ |
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