Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: adsorption isotherm for 2D square and triangular lattices

DOI10.1016/J.CPC.2022.108654OpenAlexW4313645393MaRDI QIDQ2692429

Akash Kumar Ball, Abhijit Chatterjee, Swati Rana, Gargi Agrahari

Publication date: 21 March 2023

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

Full work available at URL: https://arxiv.org/abs/2212.00287

zbMATH Keywords

thermodynamicsmachine learningadsorption isothermreverse Monte Carloshort-ranged order

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Statistical mechanics, structure of matter (82-XX)

Uses Software

• PMTK

Cites Work

• Fast parallel algorithms for short-range molecular dynamics
• Equation of State Calculations by Fast Computing Machines
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