87 citations · 258 across the 7 of their papers we have counts for
9 papers
Understanding compression-extension error asymmetry in universal machine-learning interatomic potentials
Hongwei Du, Dingyang Lv, Boyan Zhang +11
Universal machine-learning interatomic potentials are increasingly used across diverse materials, yet their reliability under directional deformation remains unclear. We compare co…
Origins of Universal Machine Learning Force-Field Errors in Multicomponent Materials
Hongwei Du, Dingyang Lv, Baole Wei +11
Universal machine learning force-field generalization to multicomponent environments generated by compositional design remains insufficiently assessed. We construct a benchmark of…
Developments and Further Applications of Ephemeral Data Derived Potentials
Pascal T. Salzbrenner, Se Hun Joo, Lewis J. Conway +5
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), whic…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Accessible Chemical Space for Metal Nitride Perovskites
Bastien F. Grosso, Daniel W. Davies, Bonan Zhu +2
Building on the extensive exploration of metal oxide and metal halide perovskites, metal nitride perovskites represent a largely unexplored class of materials. We report a multi-ti…
Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
Ab initio random structure searching for battery cathode materials
Ziheng Lu, Bonan Zhu, Benjamin W. B. Shires +2
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing com…
Materials Informatics Reveals Unexplored Structure Space in Cuprate Superconductors
Rhys E. A. Goodall, Bonan Zhu, Judith L. MacManus-Driscoll +1
High-temperature superconducting cuprates have the potential to be transformative in a wide range of energy applications. In this work we analyse the corpus of historical data abou…