Draft: Update ecosystem.rst
Dear ase Developers, We have implemented a high-throughput python algorithm that uses ase to automatically find the most stable geometry for molecules on surfaces. Among the different features it is able to:
- Generate a handful of adsorbate-surface structures by combining:
- surface sites
- adsorbate’s anchoring points
- conformers
- orientations
- probe dissociation of acidic H
- Guess the direction where to place the adsorbate. Useful for nanoparticles or stepped/kinked surfaces.
- Sample different orientations efficiently by using internal angles.
- Detect and correct atomic clashes.
- Optimize the geometry of the generated structures using CP2K or VASP.
- Submit jobs to a computing center and check if they have finished normally.
- Track progress by logging all events on a log file.
- Customize the execution through the edition of a simple input file.
For further information you can read:
- its corresponding paper (https://www.doi.org/10.26434/chemrxiv.14095699)
- its source code (https://gitlab.com/lch_interfaces/dockonsurf)
- its documentation (https://dockonsurf.readthedocs.io)
Edited by Ask Hjorth Larsen