Back to jobs

Computational Chemistry Intern (Materials Modeling/Molecular Simulation)

China

Computational Chemistry Intern (Materials Modeling / Molecular Simulation)

 

About Us

SES AI is a leader in AI-driven materials discovery, building the Molecular Universe (MU) platform to accelerate the development of next-generation battery chemistries. Our work integrates physics-based simulations, machine learning, and large-scale data infrastructure to enable rapid innovation in material science with a dedication to AI for Science.

To learn more about SES, please visit: www.ses.ai

 

Position Scope

SES AI is seeking a Computational Chemistry Interns to join the Molecular Universe team and support computational modeling and simulation of advanced electrolyte systems. This is a hands-on research role focused on liquid-phase molecular dynamics (MD) simulations, especially for electrolyte systems relevant to next-generation batteries.

Interns will receive training and mentorship from our computational scientist, and collaborate across global teams.

  • Location: China (Remote)
  • Duration: 6 months

 

Responsibilities

  • Contribute to the SES Molecular Universe project by supporting computational chemistry modeling and simulation of advanced electrolyte systems
  • Independently or collaboratively perform molecular dynamics simulations for liquid-phase systems, especially electrolytes, including system construction, initial structure generation, and simulation parameter setup
  • Execute the full MD workflow, including job submission, HPC resource utilization, run monitoring, troubleshooting, and issue resolution
  • Analyze simulation results in depth, including but not limited to:
  • Structural properties such as radial distribution functions (RDF), coordination numbers, and solvation structures
  • Dynamic properties such as diffusion coefficients and ion transport behavior
  • Thermodynamic and statistical property extraction
  • Build and improve automated data-processing pipelines to enhance simulation efficiency, reproducibility, and scalability
  • Convert simulation outputs into clear reports, visualizations, and presentations that support scientific and engineering decision-making
  • Collaborate with internal teams to improve workflow robustness and reproducibility across simulation pipelines
  • Support the scaling and engineering of molecular simulation workflows within the MU platform

 

Preferred / Advanced Responsibilities

  • Contribute to force field development, optimization, and validation for electrolyte or ion-containing systems
  • Explore higher-accuracy or higher-efficiency simulation methodologies
  • Participate in the engineering and platformization of simulation workflows, including workflow automation, orchestration, and task scheduling

 

Qualifications

  • PhD (or PhD candidate) in Computational Chemistry, Materials Science, Chemical Engineering, Physical Chemistry, or a related field
  • Hands-on experience with molecular dynamics simulations, particularly for liquid-phase systems
  • Familiarity with common simulation tools such as GROMACS, LAMMPS, OPENMM, or similar packages
  • Experience with electrolyte systems, ionic systems, battery-related simulations, or sodium-ion systems is strongly preferred
  • Understanding of molecular force fields, including basic principles of force field development and parameterization; direct experience is preferred
  • Programming skills in Python or similar languages for data analysis, workflow automation, and simulation pipeline development
  • Strong problem-solving skills and the ability to diagnose simulation instability, convergence issues, and physical inconsistencies
  • Excellent communication skills, with the ability to clearly present technical findings to both technical and non-technical audiences
  • Ability to work effectively in a collaborative, international research environment

 

Language Requirement

  • Professional English proficiency is required
  • For positions based in Korea, Japan, and Mainland China, candidates must speak English fluently and be able to conduct professional work in English, including technical discussions, documentation, and presentations

 

Why Join SES AI

  • Work on real, high-impact problems in next-generation battery materials discovery
  • Contribute to production-relevant simulation workflows rather than isolated academic projects
  • Gain exposure to the intersection of molecular simulation, automation, AI for Science, and materials innovation
  • Collaborate with a global team across simulation, machine learning, and experimental validation

 

Create a Job Alert

Interested in building your career at SES? Get future opportunities sent straight to your email.

Apply for this job

*

indicates a required field

Resume/CV*

Accepted file types: pdf, doc, docx, txt, rtf

Education

Select...
Select...
Select...
Select...
Do you have native-level proficiency in Mandarin and professional-level fluency in English speaking skills? *

Voluntary Self-Identification

For government reporting purposes, we ask candidates to respond to the below self-identification survey. Completion of the form is entirely voluntary. Whatever your decision, it will not be considered in the hiring process or thereafter. Any information that you do provide will be recorded and maintained in a confidential file.

As set forth in SES’s Equal Employment Opportunity policy, we do not discriminate on the basis of any protected group status under any applicable law.

Select...
Select...
Race & Ethnicity Definitions

If you believe you belong to any of the categories of protected veterans listed below, please indicate by making the appropriate selection. As a government contractor subject to the Vietnam Era Veterans Readjustment Assistance Act (VEVRAA), we request this information in order to measure the effectiveness of the outreach and positive recruitment efforts we undertake pursuant to VEVRAA. Classification of protected categories is as follows:

A "disabled veteran" is one of the following: a veteran of the U.S. military, ground, naval or air service who is entitled to compensation (or who but for the receipt of military retired pay would be entitled to compensation) under laws administered by the Secretary of Veterans Affairs; or a person who was discharged or released from active duty because of a service-connected disability.

A "recently separated veteran" means any veteran during the three-year period beginning on the date of such veteran's discharge or release from active duty in the U.S. military, ground, naval, or air service.

An "active duty wartime or campaign badge veteran" means a veteran who served on active duty in the U.S. military, ground, naval or air service during a war, or in a campaign or expedition for which a campaign badge has been authorized under the laws administered by the Department of Defense.

An "Armed forces service medal veteran" means a veteran who, while serving on active duty in the U.S. military, ground, naval or air service, participated in a United States military operation for which an Armed Forces service medal was awarded pursuant to Executive Order 12985.

Select...