Postdoc Position for Extending MLatom to Machine Learning-Based Simulations of Condensed Matter

Location: Xiamen University, China

Duration: 2 years (with possible 1-year extension)

Xiamen University is offering a fully-funded 2-year postdoctoral research position in the field of machine learning-based simulations of condensed matter. This opportunity is available within the research group of Prof. Pavlo O. Dral ( in the College of Chemistry and Chemical Engineering at Xiamen University, China. Exceptional candidates may have the opportunity to extend their contract to 3 years, subject to positive performance evaluation.

Project Overview

The project focuses on extending the open-source MLatom program ( capabilities to handle periodic boundary conditions with ML-based methods such as the modifications of a very accurate and fast AIQM1 method (Nat. Commun. 202112, 7022. DOI:, a host of machine learning potentials (Chem. Sci. 202112, 14396–14413. DOI:, and novel approaches to perform molecular dynamics directly in the 4D spacetime without stepwise trajectory propagation (J. Phys. Chem. Lett. 202314, 7732–7743. DOI: developed in the group. The project will be conducted in the group working on the forefront of ML methods for quantum chemical simulations, see MLatom is a flexible program and Python library for AI-enhanced computational chemistry and is a part of the XACS platform offering atomistic computing via web interface (

Candidate Requirements

We are seeking motivated and excellent candidates with the following qualifications:

  • Proven experience in developing software for condensed matter simulations with periodic boundary conditions.
  • Strong proficiency in Python and, preferably but not necessary, also in C/C++.


  • Initial salary of 300,000 RMB per year, with the potential to increase to 350,000 RMB based on positive performance evaluations.
  • Opportunity to work with collaborators across the world.
  • Working in one of the leading chemistry departments and having support from key labs.
  • Opportunity to work in one of the most beautiful campuses in the world.

Position Details

  • The preferred starting date is January 2024 or earlier.
  • The position will remain open until filled.

How to Apply

Interested candidates can apply by sending their applications to Prof. Pavlo O. Dral at Please use the following subject line for your email: ‘Postdoc in ML-based simulations of condensed matter at Xiamen University‘. In your application, include the following documents:

  1. Letter of intent
  2. CV (Curriculum Vitae)
  3. List of publications

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