| _version_ | 1866901624027348992 |
|---|---|
| author | Butler, Patrick Day, Graeme |
| author_facet | Butler, Patrick Day, Graeme |
| contents | <p>This repository contains the code and input files required for running the threshold simulations of Trip3Tez and T2 detailed in the article "Chalcogen Bonding as a Design Paradigm for Functional Materials".</p> <p> </p> <p>Contents:</p> <ul> <li>cspy-git <ul> <li>the mol-CSPy codebase with the implementation of the on-the-fly ML potential threshold simulations.</li> </ul> </li> <li>trip3tez_input_files <ul> <li>input files for performing the simulations of Trip3Tez</li> </ul> </li> <li>ttbi_input_files <ul> <li>input files for performing the simulations of ttbi/T2</li> </ul> </li> </ul> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17761899 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | On-the-fly ML Threshold Simulations of Trip3Tez and T2 Butler, Patrick Day, Graeme <p>This repository contains the code and input files required for running the threshold simulations of Trip3Tez and T2 detailed in the article "Chalcogen Bonding as a Design Paradigm for Functional Materials".</p> <p> </p> <p>Contents:</p> <ul> <li>cspy-git <ul> <li>the mol-CSPy codebase with the implementation of the on-the-fly ML potential threshold simulations.</li> </ul> </li> <li>trip3tez_input_files <ul> <li>input files for performing the simulations of Trip3Tez</li> </ul> </li> <li>ttbi_input_files <ul> <li>input files for performing the simulations of ttbi/T2</li> </ul> </li> </ul> |
| title | On-the-fly ML Threshold Simulations of Trip3Tez and T2 |
| url | https://doi.org/10.5281/zenodo.17761899 |