Are STAM MOFs overlooked as promising water-stable adsorbents? Elucidating their physical and hydrolytic properties using Machine-Learned Potentials.
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| Natura: | Recurso digital |
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Zenodo
2025
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| _version_ | 1866901825285783552 |
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| author | Yifei, Yue Athulya, S. Palakkal Loh, Duane Jiang, Jianwen |
| author_facet | Yifei, Yue Athulya, S. Palakkal Loh, Duane Jiang, Jianwen |
| contents | <div>This repository contains data for QHA calculations and MLP-MD simulations of STAM MOFs. Some previous dataset are available in the previous version STAM-v1.zip. In this new version, the additional dataset contains:</div> <p>1. MLP-QHA-PhysicalProperties contains the trained MLP model and the cifs of the pristine and defective STAMs and HKUST-1 without water.</p> <p>2. MLP-NEB contains the trained MLP model and initial and final states of the structures used in analysis of mechanism</p> <p>3. MLP-MD contains the trained MLP model and structures used in MLP-MD simulations</p> <p>4. MLP-GCMC contains the trained MLP model and structures used in MLP-GCMC simulations</p> <p> </p> <p> </p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17063985 |
| institution | Zenodo |
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| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Are STAM MOFs overlooked as promising water-stable adsorbents? Elucidating their physical and hydrolytic properties using Machine-Learned Potentials. Yifei, Yue Athulya, S. Palakkal Loh, Duane Jiang, Jianwen <div>This repository contains data for QHA calculations and MLP-MD simulations of STAM MOFs. Some previous dataset are available in the previous version STAM-v1.zip. In this new version, the additional dataset contains:</div> <p>1. MLP-QHA-PhysicalProperties contains the trained MLP model and the cifs of the pristine and defective STAMs and HKUST-1 without water.</p> <p>2. MLP-NEB contains the trained MLP model and initial and final states of the structures used in analysis of mechanism</p> <p>3. MLP-MD contains the trained MLP model and structures used in MLP-MD simulations</p> <p>4. MLP-GCMC contains the trained MLP model and structures used in MLP-GCMC simulations</p> <p> </p> <p> </p> |
| title | Are STAM MOFs overlooked as promising water-stable adsorbents? Elucidating their physical and hydrolytic properties using Machine-Learned Potentials. |
| url | https://doi.org/10.5281/zenodo.17063985 |