fig2

Figure 2. Representative agent frameworks in computational materials science. (A) Masgent framework^[9]. Adapted from reference^[9] under the terms of the CC BY 3.0 License; (B) ChatMat framework^[10]. Adapted from reference^[10] under the terms of the CC BY-NC 3.0 License. AI: Artificial intelligence; LLM: large language model; VASP: Vienna Ab initio Simulation Package; MLP: machine-learning potential; ML: machine learning; INCAR: VASP input parameter file; KPOINTS: K-point sampling file; POTCAR: pseudopotential file; EOS: equation of state; AIMD: ab initio molecular dynamics; NEB: nudged elastic band; PCA: principal component analysis; CVAE: conditional variational autoencoder; DFT: density functional theory; API: application programming interface.