2024 virtualatoms.org Phonons Petretto et al., Sci. Data 2018 5, 180065 Raman spectra Bagheri & Komsa, Sci. Data 2023, 10, 80 Hybrid band gaps Kim et al., Sci. Data 2020, 7, 387 Elastic tensors De Jong et al. Sci. Data 2015, 2, 150009 Battery electrolytes Spotte-Smith et al., Sci. Data 2021, 8, 203 Transport properties Ricci et al., Sci. Data 2017, 4, 170085 1k 5k 10k 10k 17k 48k
diagrams DFT compositional phase diagrams MOF explorer Search for metal–organic frameworks & coordinate polymers Interface reactions Predict reaction products of two solid substances … and many more VASP and Applications Workshop 2024 virtualatoms.org
of computing jobs and how they connect together The service that submits jobs on computing resources The collection of calculation results and derived properties
2. Run VASP 3. Validate 4. Store outputs Run VASP 1. Start VASP executable 2. Monitor for convergence and other VASP errors 3. On error: apply fixes to input files -> resubmit calculation Jobs automatically handle VASP errors
past and present knowledge, from everyone in the group, everyone previously in the group, and our collaborators, about how to run calculations … and many more
possible for everyone Atomate2 makes it easy by integrating with common DFT packages Standardising computational workflows reduces mistakes and accelerates your research
George Janosh Riebesell Guido Petretto David Waroquiers Gian-Marco Rignanese Anubhav Jain Jimmy-Xuan Shen Nick Winner Aaron Kaplan Thomas Purcell Aakash Ashok Naik Christina Ertural Matt McDermott Matthew Evans Mingjian Wen Matthew Horton …and many more Atomate2 & jobflow contributors Funding EPSRC US Department of Energy Compute ARCHER2 NERSC MMMHub
George Janosh Riebesell Guido Petretto David Waroquiers Gian-Marco Rignanese Anubhav Jain Jimmy-Xuan Shen Nick Winner Aaron Kaplan Thomas Purcell Aakash Ashok Naik Christina Ertural Matt McDermott Matthew Evans Mingjian Wen Matthew Horton …and many more Atomate2 & jobflow contributors Funding EPSRC US Department of Energy Compute ARCHER2 NERSC MMMHub And you for your attention!