Project goals

Machine Learning Pseudopotentials (Māšinmācīšanās pseidopotenciālu konstruēšanai in Latvian) or simply MLeaP addresses the following unsolved issues regarding pseudopotentials in electronic structure calculations:

  • insufficient reference data for testing and training pseudopotentials,
  • insufficient precision,
  • there are numerous exchange-correlation functionals, and using them requires an especially constructed pseudopotential,
  • preparation of pseudopotentials is a time-consuming and highly non-trivial process.

MLeaP aims at solving the described problems employing machine-learning techniques. The objectives are as follows:

  • generate highly precise all-electron reference data (addressed in WP1),
  • find a set of essential descriptive parameters that allow one to predict the quality of a pseudopotential (WP2),
  • use machine-learning techniques for finding the optimal set of parameters (WP3).


Project Leader: Prof. Andris Ambainis (Center for Quantum Computing Science, Faculty of Computing)
Investigator: As. Prof. Andris Gulans
Administrative coordinator: Agnese Ozoliņa
External collaborator: Prof. Stefan Goedecker (University of Basel)


Completed and ongoing activities

Posted on 30.03.2022

  • Scientific activities.
    • We have designed a test set of molecules with chemical species from the first for rows of the periodic tables and computed atomisation atomisation energies using the PBE exchange-correlation functional.
  • Seminars and lectures:
    • A public lecture “Precizitāte un atkārtojamība pirmo principu aprēķinos” (Precision and reproducibility in first principles calculations) at the LU Professor Council meeting on February 21, 2022. As the result, Andris Gulans was appointed as an associate professor at the faculaty of Physics, Mathematics and Optometry at LU.
    • A seminar “Skaitliskie izaicinājumi pirmo principu aprēķinos” (Numerical challenges in first principles calculations) at the Center for Quantum Computing Science (Faculty of Computing, LU) on February 24, 2022.

Updated on 06.07.2022

Updated on 13.10.2022

  • Secondments, visits
    • Secondment at the University of Basel on August 17 - September 2, 2022,
    • Collaboration visit at the Technical University of Vienna on September 14-16, 2022, seminar talk.
  • Conferences, workshops
  • Outreach
    • Participation at the European Researchers' Night on September 30, 2022.

Funding source

MLeaP (Mašīnmācīšanās pseidopotenciālu konstruēšanai) is funded by European Regional Development Fund via the Central Finance and Contracting Agency of Republic of Latvia under the grant agreement