Expedite random structure searching using objects from Wyckoff positions.

Area of Science:

• Materials Science
• Computational Chemistry
• Crystallography

Background:

• Random structure searching is crucial for identifying global minimum and metastable structures.
• True random sampling is computationally intensive and often impractical for complex systems.
• Effective constraints, like symmetry and chemical information, are essential for efficient structure searching.

Purpose of the Study:

• To propose a new "object" concept for random structure searching.
• To reduce the dimensionality of the configuration space for complex systems.
• To make global minimum searching practically accessible.

Main Methods:

• Defined "object" as an atom or group of atoms with space group symmetry (Wyckoff positions).
• Applied the "object" concept to constrain random structure searching within a reduced space.
• Tested the method on Cd3As2, solid methanol, FeCO3, and Si(111)-7x7 surface.

Main Results:

• Demonstrated that the "object" concept effectively confines the search space.
• Showcased practical accessibility of global minimum searching for complex systems.
• Validated the approach across diverse material types.

Conclusions:

• The "object" concept offers a powerful and practical enhancement to random structure searching.
• This method significantly improves efficiency by leveraging symmetry and reducing search dimensions.
• The approach is broadly applicable to various materials and complex structural problems.