2.1k citations · 4.6k across the 20 of their papers we have counts for
15 papers · 1 filter
Uncertainty-aware electronic density-functional distributions
Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard +1
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncer…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
High-throughput search for triplet point defects with narrow emission lines in 2D materials
A. Sajid, F. Nilsson, S. Manti +3
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an ini…
Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Meisner Lyngby, Jens Jørgen Mortensen +2
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computation…
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding +3
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are sy…