# LRDMC Benchmark Dataset for Noncovalent Interaction Systems

https://mdr.nims.go.jp/datasets/1c0a3318-ae25-4b93-8a18-c6da6261c845

## File

- [README.md](https://mdr.nims.go.jp/filesets/8aeb52f6-ffba-43ef-b6d8-659f136b0201/download) ([Detail](https://mdr.nims.go.jp/filesets/8aeb52f6-ffba-43ef-b6d8-659f136b0201.md))
- [NCIs-LRDMC-benchmark.zip](https://mdr.nims.go.jp/filesets/99c723f4-33fc-453e-96c8-413fae9f09b7/download) ([Detail](https://mdr.nims.go.jp/filesets/99c723f4-33fc-453e-96c8-413fae9f09b7.md))

## Id

1c0a3318-ae25-4b93-8a18-c6da6261c845

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-09-02T01:55:37.269194Z

## Updated at

2026-09-03T04:56:17.958866Z

## Published at

2026-09-03T07:28:48.059920Z

## Doi

https://doi.org/10.48505/nims.6500

## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: LRDMC Benchmark Dataset for Noncovalent Interaction Systems
  title_type: original
  lang: en

## Description

- description: This repository provides the structures, wavefunctions, pseudopotentials,
    and LRDMC energy data used for benchmark calculations on a set of noncovalent
    interaction systems.
  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: Benjamin X. Shi
  role: author
  organization: Flatiron Institute
  department: Initiative for Computational Catalysis
- name: Dario Alfè
  role: author
  organization: Università di Napoli Federico II
  department: Dipartimento di Fisica Ettore Pancini
- name: Andrea Zen
  role: author
  organization: Università di Napoli Federico II
  department: Dipartimento di Fisica Ettore Pancini

## Contact agent



## Publisher

organization: NIMS

## Managing organization



## Keyword

- subject: Diffusion Monte Carlo, Noncovalent Interaction Systems, TurboRVB
  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: 8aeb52f6-ffba-43ef-b6d8-659f136b0201
  filename: README.md
  content_type: text/markdown
  size: 5076
  md5: b0504455d092d061082fc0c6f0a297e0
- id: 99c723f4-33fc-453e-96c8-413fae9f09b7
  filename: NCIs-LRDMC-benchmark.zip
  content_type: application/zip
  size: 1270674759
  md5: 50d5750e995dbc959687d841915665fd

## Thumbnail