Learning to Use the Force: Fitting Repulsive Potentials in Density

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations, MRS Communications

Ultra-fast interpretable machine-learning potentials

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

PDF) Accurate Many-Body Repulsive Potentials for Density-Functional Tight-Binding from Deep Tensor Neural Networks

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

PDF) Remediated marine sediment as growing medium for lettuce production: assessment of agronomic performance and food safety in a pilot experiment

Potential of mean force (PMF) (in units of thermal energy) of a pair of

Density for (a) NaCl and (b) KCl solutions at 1 m and room pressure as

PDF) Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics Simulations

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

What is Magnetostatics?, SimWiki

Machine learning force field for Fe-H system and investigation on role of hydrogen on the crack propagation in α-Fe - ScienceDirect

PDF) Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems

can someone please do an example of what trying to

Interatomic force fields for zirconium based on the embedded atom method and the tabulated Gaussian Approximation Potential - ScienceDirect