Update outline.md

Workshop4/outline.md

-## Force fields in molecular modelling
+# Force fields in molecular modelling
 
-### Introduction
-- Outline to simulations and why we need them 
+## Introduction
+### Outline to simulations and why we need them 
     - Different methods and timescale  
     - Pointing out DFT and Classical/Coarse Grain
 - Bridging the gap using Machine Learning Interatomic Potentials (MLIPs)
 - Examples of these in the past 
 
-### Introduction to MACE 
-- What is MACE?
+## Introduction to MACE 
+### What is MACE?
     - MACE = Message-passing Atomic Cluster Expansion  
     - The code that takes in information such as atomic position, energies, forces, stress, etc. and genereates a potential based on that 
 - To understand what MACE actually does, we must first visit ACE.
     - A condensed theoretical explanation of ACE then how MACE builds on it via NN 
 
-### Trying out MACE 
-- Introduce MACE Jupyter notebook
-- Start with running first cell to installe mace and required packages 
+## Trying out MACE 
+### Introduce MACE Jupyter notebook
+- Start with running first cell to install 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 
+### Training 
+-Running it once with the default settings and compare with a GAP (Gaussian Approximation Potential ) that was trained on the same data 
+### Validating
+    - Plot against reference parameters (xTB = Semiempirical Tight Binding)
+### Varying Inputs
 - Change some hyper parameters and training again
     - Importance of hyperparameters
     - Why changing some won't make a big differences
     - Channels: Does more always more more  
-- To validate:
-    - Plot against reference parameters (xTB = Semiempirical Tight Binding)
-
 
-### Using the MACE Model 
+## Using the MACE Model 
 - Small introduction into MD (Molecular Dynamics)
     - Basic theory, ie Newtons 2nd Law 
     - Most importanly: Time dependancy and linking back to timescale from introduction