diff --git a/Workshop4/outline.md b/Workshop4/outline.md index 33f52b5df3af71711a5b4934695a47636c2b1bba..f08befa6ebfbc1f10178d1bfdcdf55e48ea53f0b 100644 --- a/Workshop4/outline.md +++ b/Workshop4/outline.md @@ -16,7 +16,10 @@ ### Trying out MACE - Introduce MACE Jupyter notebook -- Going through training parameters and dataset +- Start with running first cell to installe mace and required packages +- Then make sure to set the cwd to where all the files are +- Going through training parameters and dataset + - Inputs and fileformats - Running it once with the default settings and compare with a GAP (Gaussian Approximation Potential ) that was trained on the same data - Change some hyper parameters and training again - Importance of hyperparameters