Benchmark Dataset used in the paper

Kosuke Nakano; Stefano Battaglia; Jürg Hutter

Dataset Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"

Kosuke Nakano (Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS)) ; Stefano Battaglia (Department of Chemistry, University of Zurich (UZH)) ; Jürg Hutter (Department of Chemistry, University of Zurich (UZH))

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Kosuke Nakano, Stefano Battaglia, Jürg Hutter. Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique". https://doi.org/10.48505/nims.6164

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Description:

(abstract)

This repository provides the **structures**, **input files**, **output files**, and a **Jupyter notebook** used for the paper [arXiv:2511.05222](https://doi.org/10.48550/arXiv.2511.05222)

Data origin type: other

Rights:

http://creativecommons.org/publicdomain/zero/1.0/

Keyword: Variational Monte Carlo, Atomic forces, rMD17

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Publisher: NIMS

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Manuscript type: Not a journal article

MDR DOI: https://doi.org/10.48505/nims.6164

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Updated at: 2026-01-28 08:30:04 +0900

Published on MDR: 2026-01-27 17:08:28 +0900

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