78 citations · 259 across the 8 of their papers we have counts for
9 papers
Stress-based structure optimization for a range-separated hybrid van der Waals density functional
Per Hyldgaard, Yunqi Shao, Raul Quintero-Monsebaiz +1
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the ato…
PiNNAcLe: Adaptive Learn-On-The-Fly Algorithm for Machine-Learning Potential
Yunqi Shao, Chao Zhang
PiNNAcLe is an implementation of our adaptive learn-on-the-fly algorithm for running machine-learning potential (MLP)-based molecular dynamics (MD) simulations -- an emerging appro…
PiNNwall: Heterogeneous Electrode Models from Integrating Machine Learning and Atomistic Simulation
Thomas Dufils, Lisanne Knijff, Yunqi Shao +1
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems…
Bruce-Vincent transference numbers from molecular dynamics simulations
Yunqi Shao, Chao Zhang
Transference number is a key design parameter for electrolyte materials used in electrochemical energy storage systems. However, the determination of the true transference number f…
Transference number in polymer electrolytes: mind the reference-frame gap
Yunqi Shao, Harish Gudla, Daniel Brandell +1
The transport coefficients, in particular the transference number, of electrolyte solutions are important design parameters for electrochemical energy storage devices. Recent obser…
Training Algorithm Matters for the Performance of Neural Network Potential: A Case Study of Adam and the Kalman Filter Optimizers
Yunqi Shao, Florian M. Dietrich, Carl Nettelblad +1
One hidden yet important issue for developing neural network potentials (NNPs) is the choice of training algorithm. Here we compare the performance of two popular training algorith…
Importance of the ion-pair lifetime in polymer electrolytes
Harish Gudla, Yunqi Shao, Supho Phunnarungsi +2
Ion-pairing is commonly considered as a culprit for the reduced ionic conductivity in polymer electrolyte systems. However, this simple thermodynamic picture should not be taken li…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…
PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials
Yunqi Shao, Matti Hellström, Pavlin D. Mitev +2
Atomic neural networks (ANNs) constitute a class of machine learning methods for predicting potential energy surfaces and physico-chemical properties of molecules and materials. De…