pmfpredictor-toolkit - V1.1.0

Updates to PMFPredictor following publication of the paper and minor improvements over the past year. Main changes: 1) Input potentials have been updated to also include methane adsorption under competition with water at the same location. 2) New potential is internally generated from the estimated E(r0) and EMin values.

Full Changelog: https://github.com/ijrouse/PMFPredictor-Toolkit/compare/v0.5.1-alpha...v1.1.0

- Python
Published by ijrouse over 2 years ago

pmfpredictor-toolkit - PMFPredictor post-arXiv release v0.5.1

Minor usability changes and increased metadata generation. All results shown are consistent with those in the arXiv preprint https://arxiv.org/abs/2211.07999 and Zenodo repository https://zenodo.org/record/7303624

- Python
Published by ijrouse over 3 years ago

pmfpredictor-toolkit - v0.5-alpha initial release

Initial release of code associated with Zenodo repository: 10.5281/zenodo.7253566 and the manuscript "Machine-learning based prediction of small molecule –surface interaction potentials", Rouse & Lobaskin, 2022. This version requires the download of the trained models from the Zenodo repository due to file size limitations but is otherwise functional.

Full Changelog: https://github.com/ijrouse/PMFPredictor-Toolkit/commits/v0.5-alpha

- Python
Published by ijrouse over 3 years ago