geem-lab/ccinput Fork of cyllab/ccinput

Computational Chemistry Input Generator

Language: Python - Size: 494 KB - Last synced: 3 days ago - Pushed: 4 days ago - Stars: 0 - Forks: 0

geem-lab/overreact

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

Language: Python - Size: 96.3 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 48 - Forks: 7

geem-lab/compchem_start Fork of mrauha/compchem_start

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

Size: 7.81 KB - Last synced: about 1 month ago - Pushed: about 6 years ago - Stars: 0 - Forks: 0

geem-lab/overreact-guide

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

Language: Jupyter Notebook - Size: 3.95 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 6 - Forks: 2

geem-lab/seminars

GEEM lab group seminars

Language: Python - Size: 328 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 5 - Forks: 0

geem-lab/docker-hpc

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

Language: Dockerfile - Size: 47.9 KB - Last synced: about 1 month ago - Pushed: over 2 years ago - Stars: 8 - Forks: 1

geem-lab/overreact-data

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

Size: 767 MB - Last synced: about 1 month ago - Pushed: over 1 year ago - Stars: 2 - Forks: 2

geem-lab/pnictogen

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

Language: Python - Size: 115 KB - Last synced: about 1 month ago - Pushed: almost 5 years ago - Stars: 17 - Forks: 4

geem-lab/orcinus

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

Language: Python - Size: 160 KB - Last synced: about 1 month ago - Pushed: over 2 years ago - Stars: 6 - Forks: 2

geem-lab/.github

Organization profile

Size: 6.84 KB - Last synced: 10 months ago - Pushed: 10 months ago - Stars: 0 - Forks: 0

geem-lab/geem-lab.github.io

webpage of GEEM group

Size: 310 KB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 0 - Forks: 0

geem-lab/cluster-guide

Documentation of the most useful resources of our cluster

Language: CSS - Size: 1.41 MB - Last synced: over 1 year ago - Pushed: almost 2 years ago - Stars: 3 - Forks: 2

geem-lab/geem-ufsc

Size: 0 Bytes - Last synced: over 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0