diff --git a/examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb b/examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb index fbb49856..4d67babb 100644 --- a/examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb +++ b/examples/Relaxations and Simulations using the M3GNet Universal Potential.ipynb @@ -7,7 +7,7 @@ "source": [ "# Introduction\n", "\n", - "This notebook demonstrates the use of the pre-trained M3GNet model to perform structural relaxations, molecular dynamics simulations and single-point calculations.\n", + "This notebook demonstrates the use of the pre-trained universal potentials to perform structural relaxations, molecular dynamics simulations and single-point calculations.\n", "\n", "Author: Tsz Wai Ko (Kenko)\n", "Email: t1ko@ucsd.edu" @@ -42,7 +42,7 @@ "source": [ "# Loading the pre-trained M3GNet PES model\n", "\n", - "We will first load the M3GNet PES model, which is trained on the MP-2021.2.8 dataset. This can be done with a single line of code." + "We will first load the M3GNet PES model, which is trained on the MP-2021.2.8 dataset. This can be done with a single line of code. Here we only use M3GNet for demonstration and users can choose other available models." ] }, { @@ -52,7 +52,9 @@ "metadata": {}, "outputs": [], "source": [ - "pot = matgl.load_model(\"M3GNet-MP-2021.2.8-PES\")" + "# You can load any pretrained potentials such as CHGNet ('CHGNet-MPtrj-2023.12.1-PES-2.7M', 'CHGNet-MPtrj-2024.2.13-PES-11M')\n", + "# To see availabe models, use get_available_pretrained_models()\n", + "pot = matgl.load_model(\"M3GNet-MP-2021.2.8-PES\") " ] }, { @@ -120,7 +122,7 @@ "source": [ "# Single point energy calculation\n", "\n", - "Perform a single-point calculation for final structure using M3GNetCalculator." + "Perform a single-point calculation for final structure using PESCalculator." ] }, { @@ -154,7 +156,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.14" + "version": "3.10.9" } }, "nbformat": 4,