Add MACE model support (#61)

* implement MACE

* change NL to fix PBCs

* improve simple_nl code

* triclinic simple_nl

* update to openmm-torch 1.1 syntax

* update

* cleanup file

* update notebook

* fix colab install

* Overall refactor of macepotential.py

* Removed deprecated utils.py module

* Fixed formatting

* Removed examples as new ones will be created for the new implementation

* Removed import of utils

* Fixed improper use of backquotes and single quotes, removed unnecessary model writing, and corrected default value of returnEnergyType parameter

* Fix to ensure correct device allocation

* Fixed typo

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Co-authored-by: Joao Morado <[email protected]>

openmmml/models/__init__.py

@@ -1 +1 @@
-from . import anipotential
+from . import anipotential, macepotential