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Merge pull request #321 from usnistgov/develop
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Develop
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knc6 authored May 16, 2024
2 parents 84b5453 + d9feb84 commit 95c36f4
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10 changes: 6 additions & 4 deletions docs/index.md
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!!! Reference

[Large Scale Benchmark of Materials Design Methods, arXiv: 2306.11688 (2023) ](https://arxiv.org/abs/2306.11688)
[JARVIS-Leaderboard: a large scale benchmark of materials design methods, Nature npj Computational Materials volume 10, 93 (2024)](https://www.nature.com/articles/s41524-024-01259-w)



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<a name="intro"></a>
# Introduction

This project provides benchmark-performances of various methods for materials science applications using the datasets available in [JARVIS-Tools databases](https://jarvis-tools.readthedocs.io/en/master/databases.html). Some of the categories are: [Artificial Intelligence (AI)](./AI), [Electronic Structure (ES)](./ES), [Force-field (FF)](./FF), [Quantum Computation (QC)](./QC) and [Experiments (EXP)](./EXP). There are a variety of properties included in the benchmark.
In addition to prediction results, we attempt to capture the underlyig software, hardware and instrumental frameworks to enhance reproducibility. This project is a part of the [NIST-JARVIS](https://jarvis.nist.gov) infrastructure.
This project provides benchmark performances of various methods for materials science applications using the datasets available in [JARVIS-Tools databases](https://pages.nist.gov/jarvis/databases/). Some of the categories are: [Artificial Intelligence (AI)](./AI), [Electronic Structure (ES)](./ES), [Force-field (FF)](./FF), [Quantum Computation (QC)](./QC) and [Experiments (EXP)](./EXP). A variety of properties are included in the benchmark.

Typically, codes are kept in platforms like GitHub/GitLab, and data is stored in repositories like Zenodo/Figshare/NIST Materials Data. We recommend keeping the benchmarks in the JARVIS-Leaderboard to enhance reproducibility and transparency.

In addition to prediction results, we aim to capture the underlying software, hardware, and instrumental frameworks to enhance reproducibility. This project is a part of the [NIST-JARVIS](https://jarvis.nist.gov) infrastructure.

Usually, codes are kept in GitHub/GitLab etc., data is kept in Zenodo/Figshare/NIST Materials data etc., we recommend keeping the benchmarks in the JARVIS-Leaderboard to enhance reproducibility and transparency.

<!--number_of_benchmarks--> - Number of benchmarks: 296

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2 changes: 1 addition & 1 deletion jarvis_leaderboard/__init__.py
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"""Version number."""
__version__ = "2024.2.26"
__version__ = "2024.4.26"
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6 changes: 4 additions & 2 deletions setup.py
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setuptools.setup(
name="jarvis_leaderboard", # Replace with your own username
version="2024.2.26",
version="2024.4.26",
author="Kamal Choudhary",
author_email="[email protected]",
description="jarvis_leaderboard",
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],
package_data={
"jarvis_leaderboard": [
"benchmarks/benchmark_dois.json",
"benchmarks/descriptions.csv",
"benchmarks/ES/*/*.json.zip",
"benchmarks/EXP/*/*.json.zip",
"benchmarks/FF/*/*.json.zip",
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"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
],
python_requires=">=3.7",
python_requires=">=3.8",
)

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