Datasets
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Search results
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TaZr_BCC_SolidSolution_128atoms_VASP6
Samolyuk, G. (Creator), Eisenbach, M. (Creator), Lupo Pasini, M. (Creator), Choi, J. Y. (Creator), Rogers, D. (Creator) & Yang, Y. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Oct 30 2024
Dataset
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SARS-CoV2 Docking Dataset
Rogers, D. (Creator), Glaser, J. (Creator), Agarwal, R. (Creator), Vermaas, J. (Creator), Smith, M. D. (Creator), Parks, J. (Creator), Cooper, C. J. (Creator), Sedova, A. (Creator), Boehm, S. (Creator), Baker, M. (Creator) & Smith, J. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), May 27 2021
Dataset
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SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 3 (Raw Temperature Replica Exchange Molecular Dynamics Trajectories)
Smith, M. D. (Creator), Rogers, D. (Creator), Vermaas, J. (Creator) & Smith, J. C. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 20 2021
Dataset
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SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 2 (Lowest Temperature Extracted Protein Coordinate Trajectories)
Smith, M. D. (Creator), Rogers, D. (Creator), Vermaas, J. (Creator) & Smith, J. C. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 20 2021
Dataset
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HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling
Lupo Pasini, M. (Creator), Choi, J. Y. (Creator), Mehta, K. (Creator), Zhang, P. (Creator), Rogers, D. (Creator), Bae, J. (Creator), Ibrahim, K. (Creator), Aji, A. (Creator), Schulz, K. W. (Creator), Polo, J. (Creator) & Balaprakash, P. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 1 2024
Dataset
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SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 1 (Simulation Initial Conditions and Parameters)
Smith, M. D. (Creator), Rogers, D. (Creator), Vermaas, J. (Creator) & Smith, J. C. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Jan 20 2021
Dataset