FLAME: a library of atomistic modeling environments

DOI10.1016/J.CPC.2020.107415zbMath1525.82019arXiv1912.04055OpenAlexW3033175660MaRDI QIDQ6040090

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

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

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

Cites Work

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

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