Molecular Electronic Structure Group

All

13 repositories

overreact
Public
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
cli automation library dsl first-principles computational-chemistry reactions chemical-kinetics thermochemistry overreact
Python
•
MIT License
•10•51•14•6•Updated Nov 26, 2024Nov 26, 2024
ccinput
Public
Computational Chemistry Input Generator
Python
•
BSD 3-Clause "New" or "Revised" License
•7•1•0•0•Updated Nov 17, 2024Nov 17, 2024
seminars
Public
GEEM lab group seminars
science chemistry lab computational-chemistry seminar
Python
•
MIT License
•0•5•0•1•Updated Oct 25, 2024Oct 25, 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.
python library chemistry computational-chemistry compchem chemical-kinetics thermochemistry vibrational-entropies overreact quasi-harmonic-approximation
2•3•1•0•Updated Feb 16, 2023Feb 16, 2023
overreact-guide
Public
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
cli website automation library dsl guide first-principles computational-chemistry reactions chemical-kinetics
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
automation ubuntu computational-chemistry hpc-clusters docker dockerfile dockerfiles docker-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
gui computational-chemistry tkinter input-generation quantum
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
cli automation dsl computational-chemistry input-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