"ChatGPT is a very impressive tool," says Zijian Hong, professor at the School of Materials Science and Engineering, Zhejiang University, China, and author of a new work published in the journal Energy Material Advances. "As a computational materials scientist, I'm always eager to embrace new tools, in particular, new tools in computer science and AI. Since the born of the new ChatGPT, I'm just wondering whether such a tool can assist us in computational materials science." Hong explained that for a computational materials task, there are three main steps: building a model or a structure, writing codes for specific scientific software, and preparing data visualization scripts. To test the capability of ChatGPT, he examined it from these aspects.

Classical methods, such as ab initio calculations and molecular dynamics simulations, compute atomic and electronic states based on fundamental principles of quantum and classical mechanics (Figure 1A.). Although accurate, these methods are restricted to materials with simple structures, like molecules and crystals, and struggle with complex materials at larger scales. Advances in computational materials science have significantly broadened the range of materials that can be addressed, not only through improvements in classical approaches but also through new data-driven methods, including machine learning, deep learning, and generative deep learning. However, even the most advanced techniques still face challenges in predicting multiple physical properties of conventional composites like plastics, metal alloys, and rubbers, commonly used in everyday life. One example of advanced classical simulations is high-throughput simulations, which accelerate ab initio calculations using efficient algorithms and advanced computational resources to calculate electronic states for billions of atoms and various physical properties of polymers.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer -- a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way -- stumbling across them by luck, then painstakingly measuring their properties in the laboratory -- Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.

It's a strong contender for the geekiest video ever made: a close-up of a smartphone with line upon line of numbers and symbols scrolling down the screen. But when visitors stop by Nicola Marzari's office, which overlooks Lake Geneva, he can hardly wait to show it off. "It's from 2010," he says, "and this is my cellphone calculating the electronic structure of silicon in real time!" Even back then, explains Marzari, a physicist at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, his now-ancient handset took just 40 seconds to carry out quantum-mechanical calculations that once took many hours on a supercomputer--a feat that not only shows how far such computational methods have come in the past decade or so, but also demonstrates their potential for transforming the way materials science is done in the future. Instead of continuing to develop new materials the old-fashioned way--stumbling across them by luck, then painstakingly measuring their properties in the laboratory--Marzari and like-minded researchers are using computer modelling and machine-learning techniques to generate libraries of candidate materials by the tens of thousands.