mir-group / allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
https://www.nature.com/articles/s41467-023-36329-y
MIT License
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Request for Access to Dataset and Training Settings Mentioned in the Article "Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size" #70

Open SyntaxSmith opened 8 months ago

SyntaxSmith commented 8 months ago

Hello,

I hope this message finds you well. I recently came across your team's article titled "Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size," which mentions the use of a model from your repository. I'm interested in replicating some of the experiments mentioned in the article and was wondering if it would be possible to obtain access to the dataset and training settings used for those experiments.

Access to the specific data and training configurations referenced in the article would greatly assist in my research efforts, and it would be immensely appreciated. Having access to this information would not only help in reproducing the results but also contribute to a better understanding of the model's performance in biomolecular simulations.

If there are any specific steps or procedures I need to follow to obtain this data and configuration information, please let me know. I understand the importance of proper attribution and usage of research data, and I assure you that I will adhere to any terms or conditions set forth for access.

Thank you for your time and consideration. I look forward to your response.