FLAME: a library of atomistic modeling environments

DOI10.1016/J.CPC.2020.107415MaRDI QIDQ6040090zbMATH OpenOpenAlexFDO

Authors Maximilian Amsler, Samare Rostami, Hossein Tahmasbi, Ehsan Rahmatizad Khajehpasha, Somayeh Faraji, Robabe Rasoulkhani, S. Alireza Ghasemi

Publication date 24 May 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1912.04055

zbMATH Keywords

neural networkpotential energy surfacestructure prediction

Mathematics Subject Classification ID

Statistical mechanics in condensed matter (general) (82D03) Computational molecular dynamics in statistical mechanics (82M37)

Abstract: FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free energy landscapes, saddle point searches to identify transition states, and gradient relaxations to find dynamically stable geometries. In addition to such common tasks, FLAME implements a structure prediction algorithm based on the minima hopping method (MHM) to identify the ground state structure of any system given solely the chemical composition, and a framework to train a neural network potential to reproduce the PES from $extitabinitio$ calculations. The combination of neural network potentials with the MHM in FLAME allows a highly efficient and reliable identification of the ground state as well as metastable structures of molecules and crystals, as well as of nano structures, including surfaces, interfaces, and two-dimensional materials. In this manuscript, we provide detailed descriptions of the methods implemented in the FLAME code and its capabilities, together with several illustrative examples.

Recommendations

• PANNA: properties from artificial neural network architectures
• Deep Potential: A General Representation of a Many-Body Potential Energy Surface
• LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
• DP-GEN: a concurrent learning platform for the generation of reliable deep learning based potential energy models
• Molecular modeling by machine learning

Cites work

• \texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction
• A new approach to variable metric algorithms
• Fast parallel algorithms for short-range molecular dynamics
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
• USPEX-evolutionary crystal structure prediction

Cited in

(1)

• PANNA: properties from artificial neural network architectures

This page was built for publication: FLAME: a library of atomistic modeling environments

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6040090)