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 (dr-dral.com) 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 (MLatom.com) capabilities to handle periodic boundary conditions with ML-based methods such as the modifications of a very accurate and fast AIQM1 method (Nat. Commun. 2021, 12, 7022. DOI: https://doi.org/10.1038/s41467-021-27340-2), a host of machine learning potentials (Chem. Sci. 2021, 12, 14396–14413. DOI: https://doi.org/10.1039/D1SC03564A), and novel approaches to perform molecular dynamics directly in the 4D spacetime without stepwise trajectory propagation (J. Phys. Chem. Lett. 2023, 14, 7732–7743. DOI: https://doi.org/10.1021/acs.jpclett.3c01592) developed in the group. The project will be conducted in the group working on the forefront of ML methods for quantum chemical simulations, see dr-dral.com. 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 (https://XACScloud.com).

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++.

Benefits

• 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 dral@xmu.edu.cn. 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