ChatGPT for Computational Materials Science: A Perspective

ChatGPT has become a very popular artificial intelligence tool recently, with the ability to “chat” with human beings. It can perform some challenging tasks such as writing essays, coding, composing, painting, etc. While the roles of ChatGPT in helping with literature reviews and language editing have been widely debated, the potential applications of ChatGPT in computational materials science have yet to be discussed. Herein, we will briefly discuss 3 aspects that ChatGPT could potentially be applied for computational materials science, i.e., building structures, writing codes for specific scientific software, and preparing data visualization scripts. It is found that while ChatGPT can make some simple mistakes when trying to accomplish general tasks, it has the ability to learn from our words when interacting with us. Meanwhile, we should also pay attention to some problems such as the consistency of the output, hidden errors, and ethical concerns. We hope that this perspective will spur further interest in the potential applications of ChatGPT in computational materials science.