Update README.md (#1)

- Update README.md (21191d99e4291d112457127336b6f15ca443ac4a)


Co-authored-by: Toni <[email protected]>

README.md

@@ -1,34 +1,30 @@
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-viewer: false
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-license: CC BY-ND 4.0</br>
-
-Tags:
-
-- Chemistry
-- Biology
-- Molecular Dynamics
-- Neural Network Potential
-  
 ---
+viewer: false
+license: cc-by-4.0
+tags:
+- chemistry
+- biology
+- molecular dynamics
+- neural network potential
+pretty_name: 'mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics'
+---
+
 
-# mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics 
+# mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
 
 This dataset comprises all-atom systems for 5,398 CATH domains, modeled with a state-of-the-art classical force field, and simulated in five replicates each at five temperatures from 320 K to 450 K. 
 
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 ## Availability
 - [torchmd-net dataloader](https://github.com/torchmd/torchmd-net/blob/main/torchmdnet/datasets/mdcath.py)
 - [playmolecule](https://open.playmolecule.org/mdcath)
-- [vmd script to load and analysis]
+- [scripts to load and convert](https://github.com/giorginolab/mdcath-utils/tree/main)
+
 
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 ## Citing The Dataset
 Please cite this manuscript for papers that use the mdCATH dataset:
 
-Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis. "mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics" ([arXiv:2407.14794](https://arxiv.org/abs/2407.14794v1))
+> Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis. "mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics" ([arXiv:2407.14794](https://arxiv.org/abs/2407.14794v1))
 
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 ## Dataset Size
 
 | Description          | Value        |
@@ -43,4 +39,3 @@ Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis. "mdCATH: A Large-Scale MD
 | Avg. domain length    | 137 AAs     |
 | Total file size       | 3.3 TB      |
 
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