- Our Capabilities
- Specialty Builders
- Analysis and Properties
- Mechanical/Thermal Properties
- Phonon - Thermodynamic Properties
- Transition State Search
- P3C Polymer Property Prediction using Correlations
- LAMMPS-Thermal conductivity
- Embedded Atom Potentials
- MedeA Surface Tension
- Compute Engines
- Climbing Length Scales
- Application Notes
- Atomistic Simulations of Multi-Phase Systems
- MedeA ICME seminar
- Users Group Meeting 2015
Create surfaces based on crystallographic planes respecting stoichiometry:
Surface Builder constructs 2D/3D periodic slab models for VASP or other calculations.
Interactive sliders allow to modify the surface termination.
MedeA®analyses symmetry and allows to choose fast optimization with symmetry constraints, as well as unrestricted optimization for surface reconstructions.
Results from Surface Builder
- Surface models for VASP calculations
- Initial model preserves stoichiometry of surface model
- Modify surface by removing half-planes to avoid polar surfaces.
Part of the core MedeA®framework.