Advanced Computing for Chemistry and Mat

Search results

• ORNL_AISD_NiPt_108atoms

  Karabin, M. (Creator), Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), May 18 2023

  DOI: 10.13139/OLCF/1972726

  Dataset

• 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

  DOI: 10.13139/OLCF/2474799

  Dataset

• Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

  Samarakoon, A. M. (Creator), Tennant, A. (Creator), Batista, C. D. (Creator), Barros, K. (Creator), Li, Y. W. (Creator), Eisenbach, M. (Creator) & A, S. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Apr 29 2022

  DOI: 10.13139/ORNLNCCS/1797498

  Dataset

• 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

  DOI: 10.13139/OLCF/1783186

  Dataset

• 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

  DOI: 10.13139/OLCF/2466324

  Dataset

• 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

  DOI: 10.13139/OLCF/1657847

  Dataset

• 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

  DOI: 10.13139/OLCF/1650650

  Dataset

• TaV_BCC_SolidSolution_128atoms_VASP6

  Lupo Pasini, M. (Creator), Samolyuk, G. (Creator), Eisenbach, M. (Creator), Choi, J. Y. (Creator), Yin, J. (Creator) & Yang, Y. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Dec 29 2023

  DOI: 10.13139/OLCF/2222910

  Dataset

• ORNL_AISD_NiPt

  Karabin, M. (Creator), Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Mar 1 2023

  DOI: 10.13139/OLCF/1958172

  Dataset

• NbTaV_BCC_SolidSolution_128atoms_VASP6

  Lupo Pasini, M. (Creator), Samolyuk, G. (Creator), Eisenbach, M. (Creator), Choi, J. Y. (Creator) & Yang, Y. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Nov 30 2023

  DOI: 10.13139/OLCF/2217644

  Dataset

• NbTa_BCC_SolidSolution_128atoms_VASP6

  Lupo Pasini, M. (Creator), Samolyuk, G. (Creator), Eisenbach, M. (Creator), Choi, J. Y. (Creator), Yin, J. (Creator) & Yang, Y. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Dec 5 2023

  DOI: 10.13139/OLCF/2222906

  Dataset

• CuAu binary alloy with 32 atoms - LSMS-3 data

  Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Feb 15 2021

  DOI: 10.13139/OLCF/1765349

  Dataset

• FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

  Lupo Pasini, M. (Creator), Reeve, S. T. (Creator), Samolyuk, G. (Creator), Ellis, D. (Creator) & Eisenbach, M. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Feb 15 2021

  DOI: 10.13139/ORNLNCCS/1765080

  Dataset

• FePt binary alloy with 32 atoms - LSMS-3 data

  Lupo Pasini, M. (Creator) & Eisenbach, M. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Feb 15 2021

  DOI: 10.13139/OLCF/1762742

  Dataset

• 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

  DOI: 10.13139/OLCF/1657844

  Dataset

• NbV_BCC_SolidSolution_128atoms_VASP6

  Lupo Pasini, M. (Creator), Samolyuk, G. (Creator), Eisenbach, M. (Creator), Choi, J. Y. (Creator), Yin, J. (Creator) & Yang, Y. (Creator), Constellation by Oak Ridge Leadership Computing Facility (OLCF), Dec 13 2023

  DOI: 10.13139/OLCF/2228839

  Dataset