65 citations · 232 across the 14 of their papers we have counts for
15 papers
The AFLOW Library of Crystallographic Prototypes: Part 5
Nicholas H. Anderson, Michael J. Mehl, Hagen Eckert +3
The AFLOW library of crystallographic prototypes has been updated to incorporate an additional 344 entries, which now reaches 2,127 prototypes. ICSD and CCDC numbers have been adde…
Disorder viscosity correction approach to calculate spinodal temperature and wavelength
Simon Divilov, Hagen Eckert, Nico Hotz +2
Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches t…
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
Josiah Roberts, Biswas Rijal, Simon Divilov +6
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Intera…
AFLOW4: heading toward disorder
Simon Divilov, Hagen Eckert, Scott D. Thiel +10
AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy…
Variable-Temperature Plasmonic High-Entropy Carbides
Simon Divilov, Sean D. Griesemer, Robert C. Koennecker +9
Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be…
Soliquidy: a descriptor for atomic geometrical confusion
Hagen Eckert, Sebastian A. Kube, Simon Divilov +10
Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Eucli…
The AFLOW Library of Crystallographic Prototypes: Part 4
Hagen Eckert, Simon Divilov, Michael J. Mehl +5
The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the pr…
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…
Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
Josiah Roberts, Biswas Rijal, Simon Divilov +6
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic…
A priori procedure to establish spinodal decomposition in alloys
Simon Divilov, Hagen Eckert, Cormac Toher +10
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temper…
QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
Marco Esters, Andriy Smolyanyuk, Corey Oses +6
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temper…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
aflow.org: A Web Ecosystem of Databases, Software and Tools
Marco Esters, Corey Oses, Simon Divilov +10
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools…
Critical analysis of the response function in low dimensional materials
Simon Divilov, Sara G. Mayo, Jose M. Soler +1
The presence of sharp peaks in the real part of the static dielectric response function are usually accepted as indication of charge or spin instabilities in a material. However, t…
Interplay between magnetism and charge instabilities in layered NbSe
Simon Divilov, Wen Wan, Paul Dreher +2
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe is studied. In the case of single-layer NbSe…