Repositories list

• overreact

  Public
  ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

  cliautomationlibrary+ 15dslfirst-principlescomputational-chemistryreactionschemical-kineticsthermochemistryoverreact+ 8

  Python

  •

  MIT License

  •10•50•14•2•Updated Nov 8, 2024Nov 8, 2024

• seminars

  Public
  GEEM lab group seminars

  sciencechemistrylab+ 2computational-chemistryseminar

  Python

  •

  MIT License

  •0•5•0•1•Updated Oct 25, 2024Oct 25, 2024

• ccinput

  Public
  Computational Chemistry Input Generator

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •7•1•0•0•Updated Sep 3, 2024Sep 3, 2024

• geem-lab.github.io

  Public
  webpage of GEEM group

  0•0•0•0•Updated Nov 9, 2023Nov 9, 2023

• .github

  Public
  Organization profile

  MIT License

  •0•0•0•0•Updated Aug 19, 2023Aug 19, 2023

• overreact-data

  Public
  Data used for testing overreact. Includes data related to a manuscript in preparation.

  pythonlibrarychemistry+ 12computational-chemistrycompchemchemical-kineticsthermochemistryvibrational-entropiesoverreactquasi-harmonic-approximation+ 5

  2•3•1•0•Updated Feb 16, 2023Feb 16, 2023

• overreact-guide

  Public
  ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

  cliwebsiteautomation+ 17librarydslguidefirst-principlescomputational-chemistryreactionschemical-kinetics+ 10

  Jupyter Notebook

  •

  MIT License

  •3•8•4•0•Updated Jan 4, 2023Jan 4, 2023

• cluster-guide

  Public
  Documentation of the most useful resources of our cluster

  CSS

  •

  MIT License

  •1•4•3•1•Updated Jun 24, 2022Jun 24, 2022

• geem-ufsc

  Public
  0•0•0•0•Updated May 23, 2022May 23, 2022

• docker-hpc

  Public
  💾 Dockerfiles for software commonly used in computational chemistry research and development

  automationubuntucomputational-chemistry+ 5hpc-clustersdockerdockerfiledockerfilesdocker-image

  Dockerfile

  •

  GNU General Public License v3.0

  •1•9•2•0•Updated Jan 18, 2022Jan 18, 2022

• orcinus

  Public
  🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package

  guicomputational-chemistrytkinter+ 2input-generationquantum

  Python

  •

  MIT License

  •2•7•0•0•Updated Nov 3, 2021Nov 3, 2021

• pnictogen

  Public
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

  cliautomationdsl+ 2computational-chemistryinput-generation

  Python

  •

  MIT License

  •4•17•8•0•Updated Aug 28, 2019Aug 28, 2019

• compchem_start

  Public
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.

  3•0•0•0•Updated Jun 4, 2018Jun 4, 2018