Representing potential energy surfaces by high-dimensional neural network potentials
J Behler - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
The development of interatomic potentials employing artificial neural networks has seen
tremendous progress in recent years. While until recently the applicability of neural network …
tremendous progress in recent years. While until recently the applicability of neural network …
Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Physically informed artificial neural networks for atomistic modeling of materials
Large-scale atomistic computer simulations of materials heavily rely on interatomic
potentials predicting the energy and Newtonian forces on atoms. Traditional interatomic …
potentials predicting the energy and Newtonian forces on atoms. Traditional interatomic …
Atomic-scale simulations in multi-component alloys and compounds: a review on advances in interatomic potential
F Wang, HH Wu, L Dong, G Pan, X Zhou… - Journal of Materials …, 2023 - Elsevier
Multi-component alloys have demonstrated excellent performance in various applications,
but the vast range of possible compositions and microstructures makes it challenging to …
but the vast range of possible compositions and microstructures makes it challenging to …
[HTML][HTML] Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
Screened empirical bond-order potentials for Si-C
Typical empirical bond-order potentials are short ranged and give ductile instead of brittle
behavior for materials such as crystalline silicon or diamond. Screening functions can be …
behavior for materials such as crystalline silicon or diamond. Screening functions can be …
Optimized interatomic potential for silicon and its application to thermal stability of silicene
An optimized interatomic potential has been constructed for silicon using a modified Tersoff
model. The potential reproduces a wide range of properties of Si and improves over existing …
model. The potential reproduces a wide range of properties of Si and improves over existing …
Pressure‐induced phase transitions in silicon studied by neural network‐based metadynamics simulations
We present a combination of the metadynamics method for the investigation of pressure-
induced phase transitions in solids with a neural network representation of high-dimensional …
induced phase transitions in solids with a neural network representation of high-dimensional …
Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method
Interatomic potentials constitute the key component of large-scale atomistic simulations of
materials. The recently proposed physically informed neural network (PINN) method …
materials. The recently proposed physically informed neural network (PINN) method …