Pinned Repositories
ccinput
Computational Chemistry Input Generator
cluster-guide
Documentation of the most useful resources of our cluster
compchem_start
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
docker-hpc
💾 Dockerfiles for software commonly used in computational chemistry research and development
orcinus
🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package
overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
overreact-guide
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
pnictogen
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
seminars
GEEM lab group seminars
Molecular Electronic Structure Group's Repositories
geem-lab/overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
geem-lab/pnictogen
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
geem-lab/docker-hpc
💾 Dockerfiles for software commonly used in computational chemistry research and development
geem-lab/orcinus
🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package
geem-lab/overreact-guide
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
geem-lab/seminars
GEEM lab group seminars
geem-lab/cluster-guide
Documentation of the most useful resources of our cluster
geem-lab/overreact-data
Data used for testing overreact. Includes data related to a manuscript in preparation.
geem-lab/ccinput
Computational Chemistry Input Generator
geem-lab/.github
Organization profile
geem-lab/compchem_start
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
geem-lab/geem-lab.github.io
webpage of GEEM group
geem-lab/geem-ufsc