Skip to content

Draft: Update ecosystem.rst

Carles Martí requested to merge c.marti/ase:c.marti-master-patch-53938 into master

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:
    1. surface sites
    2. adsorbate’s anchoring points
    3. conformers
    4. orientations
    5. 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:

Edited by Ask Hjorth Larsen

Merge request reports