28 citations · 47 across the 7 of their papers we have counts for
8 papers
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re
Aparna P. A. Subramanyam, Jan Jenke, Alvin Noe Ladines +2
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential…
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 FeNb Laves phase
Alvin Noe Ladines, Ralf Drautz, Thomas Hammerschmidt
Plastic deformation of the brittle C14-FeNb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the k…
Shared Metadata for Data-Centric Materials Science
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau +32
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps r…
Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Jan Jenke, Alvin N. Ladines, Thomas Hammerschmidt +2
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table…
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials
Alvin Noe Ladines, Thomas Hammerschmidt, Ralf Drautz
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with paramete…
Imaging individual solute atoms at crystalline imperfections in metals
Shyam Katnagallu, Leigh T. Stephenson, Isabelle Mouton +11
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we pro…
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…