Update README.md

update readme.md, first draft

README.md

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-license: cc-by-nd-4.0
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+---
+license: cc-by-nd-4.0
+tags:
+- chemistry
+- biology
+- molecular dynamics
+- neural network potential
+---
+
+# 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 413 K. 
+
+---
+## Availability
+- torchmd-net dataloader
+- playmolecule
+- vmd script to load and analysis
+
+---
+## Citing The Dataset
+Please cite this manuscript for papers that use the mdCATH dataset:
+
+---
+## Dataset Size
+
+| Description          | Value        |
+|:---------------------|:-------------|
+| Domains               | 5,398       |
+| Trajectories          | 134,925     |
+| Total sampled time    | 62.6 ms     |
+| Total atoms           | 11,671,592  |
+| Total amino acids     | 740,813     |
+| Avg. traj. length     | 464 ns      |
+| Avg. system size      | 2,162 atoms |
+| Avg. domain length    | 137 AAs     |
+| Total file size       | 3.3 TB      |
+
+---