Computational Materials Scientist

1 week ago


Singapore ELEMYNT PTE. LTD. Full time

Roles & Responsibilities Responsibilities Apply MLIPs (MACE, M3GNet, NequIP, GAP) to predict properties of materials Run atomistic simulations using DFT codes (VASP, Quantum ESPRESSO, CASTEP, etc.) and MD packages (LAMMPS, GROMACS, etc.) Implement graph neural networks and diffusion models to generate and optimize electrolyte candidates Perform synthesis prediction and precursor selection, linking atomistic modeling to experimental feasibility Curate and query large-scale materials and reaction databases for training and validation Collaborate with experimental teams to validate predictions and feed results back into automated workflows Requirements PhD in Materials Science, Chemistry, Physics, or related fieldDemonstrated experience with MLIPs (MACE, M3GNet, NequIP, etc.) Proficiency with DFT codes (VASP, QE, CASTEP, etc.) and MD engines (LAMMPS, GROMACS, etc.) Experience with ASE, pymatgen or similar toolkits for job setup/automation Strong skills in Python and building scientific workflows Knowledge of synthesis prediction, precursor selection, or cheminformatics Strong database and automation framework skills (Fireworks, Jobflow, Atomate, Airflow, Temporal) Tell employers what skills you have Materials ScienceCheminformaticsAirflowNeural NetworksNeural networkPythonPredictionSimulationsDFTLAMMPS



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