fig5

Figure 5. Encoding and embedding enhanced crystal descriptors for MLFF. (A) Crystal descriptor proposed in DeepMD^[72,74], which is further expanded in DPA universal model; (B) Crystal descriptor enhanced in M3GNet, as an update to MEGNet^[36]; (C) Crystal descriptor enhanced in CHGNet, quoted with permission^[75], Copyright 2023, Springer Nature; (D) Crystal descriptor enhanced in MACE^[14,76]. MLFF: Machine learning force field; M3GNet: MatErials 3-body graph network; CHGNet: crystal Hamiltonian graph neural network.