Automated workflows for materials discovery Alex Ganose Imperial College London VASP and Applications 2024 virtualatoms.org 

Computational materials design VASP and Applications Workshop 2024 virtualatoms.org Structure DFT outputs Descriptors XW K L U W LK UX 6 4 2 0 2 4 6 Energy (eV) HΨ = EΨ 1 1.5 2 2.5 Energy (eV) DFT AM1.5G Absorption (cm–1) 104 103 102 101 0.5 〈Ψ | M | Ψ〉 

High-throughput DFT is useful for screening VASP and Applications Workshop 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 

HT DFT typically run by materials databases VASP and Applications Workshop 2024 virtualatoms.org 

The Materials Project registered users crystalline compounds molecular compounds band structures elastic tensors dielectric tensors 250k 150k 31k 52k 13k 6k VASP and Applications Workshop 2024 virtualatoms.org 

Materials Discovery Apps Crystal toolkit Structure visualisation and modifications Phase 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 

MP website is tip of the iceberg 

MP website is tip of the iceberg MP Software Stack 

Pymatgen materials science analysis code VASP and Applications Workshop 2024 virtualatoms.org Make, transform, and analyse materials science objects ┌──────┐ │ core │ └┬─────┘ ┌────┘ ├─ manipulate │ structures/molecules │ ├─ periodic table │ └─ electronic structure ┌────┐ │ io │ └┬───┘ ┌────┘ ├─ read/write input │ & output files │ └─ supports VASP, CP2K, FHI-aims, Lobster, Gaussian, QChem, XTB, and more... ┌──────────┐ │ analysis │ └┬─────────┘ ┌────┘ ├─ symmetry │ ├─ phase diagrams │ ├─ surfaces │ └─ magnetic ordering 

Open-source enables reliable software VASP and Applications Workshop 2024 virtualatoms.org project started git commits individual contributors issues closed pull requests software dependents 2011 25,222 235 1,069 2,346 1,521 

Goal: make high- throughput easy for everyone VASP and Applications Workshop 2024 virtualatoms.org 

what is the PBE elastic tensor of GaAs? results “something” researcher A black-box view of calculations VASP and Applications Workshop 2024 virtualatoms.org 

how to fix ZPOTRF?? The reality what is the PBE elastic tensor of GaAs? results tedious low- level work researcher VASP and Applications Workshop 2024 virtualatoms.org 

An ideal approach what is the PBE elastic tensor of GaAs? results researcher workflows ├─ band structure ├─ surface energies ├─ elastic tensor ├─ raman spectrum └─ free energy workflow engine VASP and Applications Workshop 2024 virtualatoms.org 

The method should scale take all binary oxides, replace O with S, run several properties results researcher workflows ├─ band structure ├─ surface energies ├─ elastic tensor ├─ raman spectrum └─ free energy workflow engine VASP and Applications Workshop 2024 virtualatoms.org 

Atomate2 makes this process easy run many different properties of many materials results database researcher VASP and Applications Workshop 2024 virtualatoms.org 

Workflows Executor Database VASP and Applications Workshop 2024 virtualatoms.org Definitions of computing jobs and how they connect together The service that submits jobs on computing resources The collection of calculation results and derived properties 

│ ├─ point defects ├─ magnetic ordering ├─ electron-phonon coupling ├─ lobster analysis ├─ electron mobility ├─ ab initio molecular dynamics ├─ ferroelectric properties ├─ electrode properties ├─ surface absorption ├─ thermal expansion ├─ lattice thermal conductivity └─ ...and more │ single-point─┤ geometry optimisation ─┤ band structure ─┤ density of states─┤ spin-orbit coupling ─┤ hybrid functionals ─┤ SCAN functionals ─┤ elastic tensor ─┤ dielectric tensor ─┤ piezoelectric tensor ─┤ harmonic phonons ─┤ free energy ─┘ Workflow library VASP and Applications Workshop 2024 virtualatoms.org atomate2 

Workflows translate into a series of low-level tasks VASP and Applications Workshop 2024 virtualatoms.org Example: electronic transport with VASP and AMSET structure, dir_name structure, dir_name dir_name, structure structure dir_name, structure stress, structure dir_name, structure dir_name, structure dir_name dir_name output output raw normalmode_frequencies, structure, 'born', normalmode_eigenvecs epsilon_ionic, epsilon_static epsilon_static 'frequency' 'ibands' 'dir_name' dir_name, structure dir_name output 'dir_name' output hse tight relax 1 hse tight relax 2 hse static dense uniform generate_elastic_deformations run_elastic_deformations fit_elastic_tensor dielectric bulk static deformation generate_wavefunction_coefficients amset calculate_polar_phonon_frequency sum calculate_deformation_potentials run_amset_deformations 

Jobs automatically handle VASP errors VASP and Applications Workshop 2024 virtualatoms.org Relaxation 1. Write inputs 2. Run VASP 3. Validate 4. Store outputs 

VASP and Applications Workshop 2024 virtualatoms.org Relaxation 1. Write inputs 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 

Supported DFT packages VASP and Applications Workshop 2024 virtualatoms.org Most workflows are “code agnostic” and support multiple DFT software calculators 

Machine learning force fields VASP and Applications Workshop 2024 virtualatoms.org Universal MACE_MP CHGNET M3GNET Bespoke GAP/Quippy VASP MLFF Many workflows can be run directly with machine learning force fields 

Code example VASP and Applications Workshop 2024 virtualatoms.org 

Scale from one material to thousands VASP and Applications Workshop 2024 virtualatoms.org Run a single workflow Run many with FireWorks 

Building the database VASP and Applications Workshop 2024 virtualatoms.org Material: GaAs Calc: Relaxation Material: ZnSe Calc: Relaxation Material: GaAs Calc: DOS Material: ZnSe Calc: Surface Material: GaAs Properties: - Relaxed structure – Total energy – Density of states Material: ZnSe Properties: - Relaxed structure – Surface energies – Ionisation potential structured database much easier to explore 

Full operation diagram VASP and Applications Workshop 2024 virtualatoms.org crystal structure computational workflow submit & execute results database 

Atomate2 standardises knowledge VASP and Applications Workshop 2024 virtualatoms.org All 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 

Atomate2 powers the Materials Project VASP and Applications Workshop 2024 virtualatoms.org + 

Try atomate2 today VASP and Applications Workshop 2024 virtualatoms.org Installation pip install atomate2 Code github.com/ materialsproject/atomate2 Support matsci.org/atomate 

4-day workshop Automated ab initio workflows with jobflow, FireWorks, and atomate2 17-20 March 2025 EPFL, Lausanne, Switzerland cecam.org/workshop-details/1276 VASP and Applications Workshop 2024 virtualatoms.org 

Conclusions VASP and Applications Workshop 2024 virtualatoms.org High-throughput is now possible for everyone Atomate2 makes it easy by integrating with common DFT packages Standardising computational workflows reduces mistakes and accelerates your research 

Acknowledgements VASP and Applications Workshop 2024 virtualatoms.org Andrew Rosen Janine 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 

Acknowledgements VASP and Applications Workshop 2024 virtualatoms.org Andrew Rosen Janine 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!