LAMMPS ML-IAP Interface

[Boogie3D]

• Add LAMMPS ML-IAP interface based on the LAMMPS ML-IAP Unified Interface.

  • hippynn/interfaces/lammps_interface/mliap_interface.py
  • Inputs: pair_i, pair_j, rij, and nlocal
  • Outputs: local atom energies, total energy, and fij as gradient of local energy w.r.t rij

• Add scripts for training and pickling models on the ANI Aluminum data set and SNAP Indium Phosphide data set.

  • examples/ani_aluminum_example_multilayer.py trains a two-interaction layer model on ANI Al data
  • examples/lammps_train_model_InP.py trains a model on SNAP InP data
  • examples/pickle_mliap_unified_hippynn_Al_multilayer.py pickles an ML-IAP Unified HIP-NN two-interaction layer model trained on ANI Al data
  • examples/pickle_mliap_unified_hippynn_Al.py pickles an ML-IAP Unified HIP-NN model trained on ANI Al data
  • examples/pickle_mliap_unifeid_hippynn_InP.py pickles an ML-IAP Unified HIP-NN model trained on SNAP InP data

(Note: the ML-IAP Unified Interface is not yet merged into the LAMMPS codebase.)

[lubbersnick]

Looking really great! Let's move the lammps examples to a new folder, examples/lammps/ , and let's also provide the input scripts for lammps to show how that works.

[lubbersnick]

Also, we should add a new documentation file for running with lammps and describe the procedure

[Boogie3D]

Lammps example scripts moved to examples/lammps/ and MLIAP Unified example documentation added here.

[lubbersnick]

Looking good for now, can think of some minor improvements to the system for the future, but it all seems to work right.