Installation

Requirements:

Python >= 3.7 (for openMM, use Python = 3.9)
Pytorch >= 1.12 (training with float64 is not supported with PyTorch 2.1 but is supported with 2.2 and later.).

Make sure to install PyTorch. Please refer to the official PyTorch installation for the installation instructions. Select the appropriate options for your system.

pypi installation

This is the recommended way to install MACE.

pip install --upgrade pip
pip install mace-torch

Note: The homonymous package on PyPI has nothing to do with this one.

pip installation from source

To install via pip, follow the steps below:

git clone https://github.com/ACEsuit/mace.git
pip install ./mace