Kudi: A free open-source python library for the analysis of properties along reaction paths

被引:0
|
作者
Stefan Vogt-Geisse
机构
[1] Pontificia Universidad Católica de Chile,Nucleus Millennium Chemical Processes and Catalysis; Laboratorio de Química Teórica Computacional (QTC), Departamento de Química
[2] Universidad de Concepción,Física, Facultad de Química
来源
关键词
Qunatum chemistry library; Reaction path following; IRC; Python; Reaction electronic flux; Conceptual DFT;
D O I
暂无
中图分类号
学科分类号
摘要
With increasing computational capabilities, an ever growing amount of data is generated in computational chemistry that contains a vast amount of chemically relevant information. It is therefore imperative to create new computational tools in order to process and extract this data in a sensible way. Kudi is an open source library that aids in the extraction of chemical properties from reaction paths. The straightforward structure of Kudi makes it easy to use for users and allows for effortless implementation of new capabilities, and extension to any quantum chemistry package. A use case for Kudi is shown for the tautomerization reaction of formic acid. Kudi is available free of charge at www.github.com/stvogt/kudi
引用
收藏
相关论文
共 50 条
  • [1] Kudi: A free open-source python']python library for the analysis of properties along reaction paths
    Vogt-Geisse, Stefan
    [J]. JOURNAL OF MOLECULAR MODELING, 2016, 22 (05)
  • [2] STracking: a free and open-source Python']Python library for particle tracking and analysis
    Prigent, Sylvain
    Valades-Cruz, Cesar Augusto
    Leconte, Ludovic
    Salamero, Jean
    Kervrann, Charles
    [J]. BIOINFORMATICS, 2022, 38 (14) : 3671 - 3673
  • [3] OSAFT Library: An Open-Source Python']Python Library for Acoustofluidics
    Fankhauser, Jonas
    Goering, Christoph
    Dual, Juerg
    [J]. FRONTIERS IN PHYSICS, 2022, 10
  • [4] pyAudioAnalysis: An Open-Source Python']Python Library for Audio Signal Analysis
    Giannakopoulos, Theodoros
    [J]. PLOS ONE, 2015, 10 (12):
  • [5] PyRAT: An Open-Source Python']Python Library for Animal Behavior Analysis
    De Almeida, Tulio Fernandes
    Spinelli, Bruno Guedes
    Lima, Ramon Hypolito
    Gonzalez, Maria Carolina
    Rodrigues, Abner Cardoso
    [J]. FRONTIERS IN NEUROSCIENCE, 2022, 16
  • [6] Trackintel: An open-source Python']Python library for human mobility analysis
    Martin, Henry
    Hong, Ye
    Wiedemann, Nina
    Bucher, Dominik
    Raubal, Martin
    [J]. COMPUTERS ENVIRONMENT AND URBAN SYSTEMS, 2023, 101
  • [7] Python']Python Materials Genomics (pymatgen): A robust, open-source python']python library for materials analysis
    Ong, Shyue Ping
    Richards, William Davidson
    Jain, Anubhav
    Hautier, Geoffroy
    Kocher, Michael
    Cholia, Shreyas
    Gunter, Dan
    Chevrier, Vincent L.
    Persson, Kristin A.
    Ceder, Gerbrand
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2013, 68 : 314 - 319
  • [8] An open-source Python']Python library for self-organizing-maps
    Jose Garcia-Tejedor, Alvaro
    Nogales, Alberto
    [J]. SOFTWARE IMPACTS, 2022, 12
  • [9] Pypvcell: An Open-Source Solar Cell Modeling Library in Python']Python
    Lee, Kan-Hua
    Araki, Kenji
    Elleuch, Omar
    Kojima, Nobuaki
    Yamaguchi, Masafumi
    [J]. 2017 IEEE 44TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC), 2017, : 359 - 362
  • [10] OpenWillis: An Open-Source Python']Python Library for Digital Health Measurement
    Worthington, Michelle
    Efstathiadis, Georgios
    Yadav, Vijay
    Abbas, Anzar
    [J]. BIOLOGICAL PSYCHIATRY, 2024, 95 (10) : S169 - S170