15 citations · 25 across the 5 of their papers we have counts for
7 papers · 1 filter
Symmetry-restricted energy landscapes as a benchmark for machine learned interatomic potentials
Abhijith S Parackal, Rickard Armiento, Florian Trybel
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. In…
Screening 39 billion protostructures for materials discovery
Abhijith S Parackal, Florian Trybel, Felix Andreas Faber +1
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals tha…
WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry
Filip Ekström Kelvinius, Oskar B. Andersson, Abhijith S. Parackal +3
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its…
Evaluating and improving the predictive accuracy of mixing enthalpies and volumes in disordered alloys from universal pre-trained machine learning potentials
Luis Casillas-Trujillo, Abhijith S. Parackal, Rickard Armiento +1
The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calcul…
Identifying Crystal Structures Beyond Known Prototypes from X-ray Powder Diffraction Spectra
Abhijith S. Parackal, Rhys E. A. Goodall, Felix A. Faber +1
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically…
Na in Diamond: High Spin Defects Revealed by the ADAQ High-Throughput Computational Database
Joel Davidsson, William Stenlund, Abhijith S Parackal +2
Color centers in diamond are at the forefront of the second quantum revolution. A handful of defects are in use, and finding ones with all the desired properties for quantum applic…
Rapid Discovery of Stable Materials by Coordinate-free Coarse Graining
Rhys E. A. Goodall, Abhijith S. Parackal, Felix A. Faber +2
A fundamental challenge in materials science pertains to elucidating the relationship between stoichiometry, stability, structure, and property. Recent advances have shown that mac…