DeePMD-kit

DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data. The DNN-PES reproduces the ab-initio PES with high accuracy and is extensive and differentiable. DeePMD-kit is interfaced with the popular open-source tool LAMMPS to perform large-scale molecular dynamics (MD) simulations. MD simulations based on the DNN-PES, called deep potential molecular dynamics (DPMD), have computational cost that scales linearly with system size and is many orders of magnitude lower than that of AIMD for the same system.

Applications of the DeePMD-kit range from finite molecules to extended systems and may deal with a wide variety of bonding interactions (such as e.g. metallic, chemical, and weak physical bonds).

The E, Car, and Selloni research groups at CSI contribute to the development of DeePMD-kit. A brief tutorial on this module is given in the tutorial section of this website.

Quantum ESPRESSO (QE)

QE is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

The Car and Selloni research groups at CSI contribute to the development of QE, in particular, the CP module of QE that includes the software for performing ab initio molecular dynamics (AIMD) simulations. A brief tutorial on this module is given in the tutorial section of this website.