While ASE is a powerful tool, it does have some limitations:
Learning Curve: For beginners, there may be a steep learning curve associated with understanding and using ASE effectively, especially if they are not familiar with Python programming. Computational Resources: High-accuracy simulations, such as those involving DFT, require significant computational resources, which may be a limiting factor for some researchers. Dependency on External Software: ASE's performance and capabilities are often dependent on the external calculators it interfaces with, which may require separate licenses or expertise to use.
