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license: cc-by-nd-4.0
tags:
- chemistry
- biology
- molecular dynamics
- neural network potential
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# 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. 

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## Availability
- torchmd-net dataloader
- playmolecule
- vmd script to load and analysis

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## Citing The Dataset
Please cite this manuscript for papers that use the mdCATH dataset:

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## 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      |

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