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

https://mdr.nims.go.jp/datasets/24b8ea43-5201-447e-b341-7f4d66f989fe

## File

- [LICENSE](https://mdr.nims.go.jp/filesets/e61d0710-2430-46ab-ba3e-deda1298ad77/download) ([Detail](https://mdr.nims.go.jp/filesets/e61d0710-2430-46ab-ba3e-deda1298ad77.md))
- [README.md](https://mdr.nims.go.jp/filesets/3b228561-0177-462e-8024-762060f5880d/download) ([Detail](https://mdr.nims.go.jp/filesets/3b228561-0177-462e-8024-762060f5880d.md))
- [Archive.zip](https://mdr.nims.go.jp/filesets/2eee55fb-f955-4716-a1a1-16fd7e68744e/download) ([Detail](https://mdr.nims.go.jp/filesets/2eee55fb-f955-4716-a1a1-16fd7e68744e.md))

## Id

24b8ea43-5201-447e-b341-7f4d66f989fe

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-01-23T05:01:02.334234Z

## Updated at

2026-01-27T23:30:04.051657Z

## Published at

2026-01-27T08:08:28.947938Z

## Doi

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

## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces
    in ab initio Variational Monte Carlo via the Lagrangian Technique"
  title_type: original
  lang: en

## Description

- description: 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)
  description_type: abstract
  lang: en

## Creator

- name: Kosuke Nakano
  role: author
  orcid: https://orcid.org/0000-0001-7756-4355
  organization: National Institute for Materials Science (NIMS)
  department: Center for Basic Research on Materials (CBRM)
- name: Stefano Battaglia
  role: author
  organization: University of Zurich (UZH)
  department: Department of Chemistry
- name: Jürg Hutter
  role: author
  organization: University of Zurich (UZH)
  department: Department of Chemistry

## Contact agent



## Publisher

organization: NIMS

## Managing organization



## Keyword

- subject: Variational Monte Carlo
  schema: not_defined
- subject: Atomic forces
  schema: not_defined
- subject: rMD17
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: e61d0710-2430-46ab-ba3e-deda1298ad77
  filename: LICENSE
  content_type: application/octet-stream
  size: 7048
  md5: 65d3616852dbf7b1a6d4b53b00626032
- id: 3b228561-0177-462e-8024-762060f5880d
  filename: README.md
  content_type: text/markdown
  size: 5905
  md5: 6a2e46da522dbe218e376ea1fae1531a
- id: 2eee55fb-f955-4716-a1a1-16fd7e68744e
  filename: Archive.zip
  content_type: application/zip
  size: 728338981
  md5: 2731370afade450c82ac4806937ad1a3

## Thumbnail