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ss0832

ss0832のサイト。主に計算化学の検証データベース及び勉強の備忘録兼、Linux/PowerShellの技術メモ。検証ログをアーカイブしています。管理人は現状GitHubと当ブログでのみ活動しております。 This is ss0832's website. Primarily a verification database and study notes for computational chemistry, as well as technical memos for Linux and PowerShell. Archiving verification logs. I am currently active only on GitHub and this blog, mainly for computational chemistry projects.

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反応経路探索・構造最適化のためのオープンソースソフトウェア（OSS）リソース集

2026-01-14

Computational Chemistry

OSS

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Reaction Path

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Transition State

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Python

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Optimization

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ASE

生成AIによる自動生成記事に関する免責事項および注記: 本稿で参照した GitHub リポジトリの情報は 2026年1月14日現在 のものです。導入前に必ず各リポジトリの README および活動状況をご確認ください。

ASE (Atomic Simulation Environment) https://ase-lib.org/
geomeTRIC https://github.com/leeping/geomeTRIC
pysisyphus https://github.com/eljost/pysisyphus
Sella https://github.com/zadorlab/sella
TS-tools https://github.com/chimie-paristech-CTM/TS-tools
pele (Python Energy Landscape Explorer) https://github.com/pele-python/pele
pyGSM / molecularGSM https://github.com/ZimmermanGroup/molecularGSM
autodE https://github.com/duartegroup/autodE
KinBot https://github.com/zadorlab/KinBot
AutoTST https://github.com/ReactionMechanismGenerator/AutoTST
ColabReaction https://github.com/BILAB/ColabReaction
pyMCD https://github.com/mcaricato/pyMCD
ATST-Tools https://github.com/jensjorgenmortensen/atsttools

参考文献#

各ソフトウェア公式 GitHub リポジトリ（2026年1月14日閲覧）

反応経路探索・構造最適化のためのオープンソースソフトウェア（OSS）リソース集

https://ss0832.github.io/posts/20260114_compchem_oss/

Author

ss0832

Published at

2026-01-14

License

CC BY-NC-SA 4.0

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