FIG. 2.

The architecture of the DeePMD-kit code. The red boxes are modules within the DeePMD-kit package (the green box), the orange box represents computing graphs, the blue boxes are dependencies of the DeePMD-kit, and the yellow box represents third-party packages integrated with DeePMD-kit, including LAMMPS, i-PI, GROMACS, AMBER, OpenMM, ABACUS, ASE, MAGUS, DP-Data, DP-GEN, and MLatom. Customized operators are operators that are not offered by TensorFlow, including atomic environmental matrix, interpolation with a pairwise potential, and tabulated inference of the embedding matrix. The direction of the black arrow A → B indicates that module A is dependent on module B. The red and purple arrows represent “define” and “use,” respectively.