This repository contains an implementation of the classic Lennard-Jones potential as a metatensor atomistic model.
This is intended to be used when testing the integration of metatensor atomistic models with various simulation engines; but can also serve as a relatively complete example of how to write your own models and use neighbor lists.
pip install git+https://github.com/Luthaf/metatensor-lj-test
# if you are working on Linux or Windows and DO NOT have a CUDA GPU
pip install --extra-index-url=https://download.pytorch.org/whl/cpu git+https://github.com/Luthaf/metatensor-lj-testimport metatensor_lj_test
# `with_extension` controls wether the model uses custom
# TorchScript operators defined in a C++ extension library
# or a pure PyTorch implementation
model = metatensor_lj_test.lennard_jones_model(
atomic_type=12,
cutoff=3.4,
sigma=1.5,
epsilon=23.0,
length_unit="Angstrom",
energy_unit="eV",
with_extension=False,
)
model.export("lennard-jones.pt", collect_extensions="extensions/")
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