Material Simulation & Computation Services
By combining theory and computation, we provide insight into the microscopic nature of materials, accelerating your R&D process.
Our Services
- Our computational team is led by Ph.D. holders in materials science and physics.
- We utilize high-performance computing clusters and professional software to provide you with atomic-scale simulation services.
- Our goal is to uncover the intricate structure-property relationships of materials, reduce experimental trial-and-error costs, and enable the design and prediction of novel materials.
Areas of Expertise
Electronic Structure Calculation (DFT)
Band structure and Density of States (DOS) calculations Charge density distribution, work function, and surface energy calculations
Software: VASP, Materials Studio CASTEP
- Molecular Simulation
Molecular Dynamics (MD) Simulation: Study structural evolution, diffusion behavior, and mechanical properties of materials under varying temperatures and pressures. Monte Carlo (MC) Simulation: Investigate processes such as adsorption, diffusion, and phase transitions. Software: LAMMPS, GROMACS
Catalytic Reaction Simulation
Catalytic reaction path, transition state search, and energy barrier calculations
Prediction of catalytic active sites and investigation of reaction mechanisms
Material Property Prediction
First-principles prediction of optical, elastic, and thermodynamic properties, among others.
Our Service Process： Technical Consultation Solution Confirmation Project Execution Report Delivery
- Technical Consultation: You present your specific scientific questions or computational objectives.
- Solution Confirmation: We collaboratively discuss and confirm the computational model, methodology, and desired outcomes. We will then provide a detailed proposal and a price quotation.
- Project Execution: Upon contract signing, our team will proceed with model construction, computational simulation, and data analysis.
- Report Delivery: We will deliver a comprehensive computational report that includes the methodology, results, discussion, and conclusions, along with necessary interpretation and Q&A sessions.