699 citations · 702 across the 2 of their papers we have counts for
10 papers
An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy +4
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses a…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur +5
We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our act…
Genarris 2.0: A Random Structure Generator for Molecular Crystals
Rithwik Tom, Timothy Rose, Imanuel Bier +3
Genarris is an open-source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and train…