28 citations · 52 across the 17 of their papers we have counts for
8 papers · 1 filter
On the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional Electrides
Jingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese +2
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered mat…
Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability
Rogério Almeida Gouvêa, Pierre-Paul De Breuck, Tatiane Pretto +2
This study introduces MatterVial, an innovative hybrid framework for feature-based machine learning in materials science. MatterVial expands the feature space by integrating latent…
Generative AI for Crystal Structures: A Review
Pierre-Paul De Breuck, Hai-Chen Wang, Gian-Marco Rignanese +2
As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
Kseniia Mosina, Aljoscha Söll, Jiri Sturala +9
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching…
Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
Victor Trinquet, Matthew L. Evans, Gian-Marco Rignanese
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. How…
Machine Learning on Multiple Topological Materials Datasets
Yuqing He, Pierre-Paul De Breuck, Hongming Weng +2
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Da…
A generative material transformer using Wyckoff representation
Pierre-Paul De Breuck, Hashim A. Piracha, Gian-Marco Rignanese +1
Materials play a critical role in various technological applications. Identifying and enumerating stable compounds, those near the convex hull, is therefore essential. Despite rece…