275 citations · 652 across the 8 of their papers we have counts for
5 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…
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…
Machine-learning enabled optimization of atomic structures using atoms with fractional existence
Casper Larsen, Sami Kaappa, Andreas Lynge Vishart +2
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over…
Atomic positions independent descriptor for machine learning of material properties
Ankit Jain, Thomas Bligaard
The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate…
Pareto-optimal alloys
Thomas Bligaard, Gisli H. Johannesson, Andrei V. Ruban +3
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact…