Pinned Repositories
mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
nomad-mofschema-plugin
A nomad plugin for parsing experimental synthetic conditions in nomad.
Pairwise-RMSD
A simple python script to compute pairwise rmds from MD trajectory files. This script is compatible with all python versions. To run the script just type "python rmsd trajectory.xyz"
add_fragment
autografs
Python library for generation of MOFs, COFs, Zeolites...
csd_data_extraction
fairmof-api
gulp_setup
host_guest
Job_file
A module containing various scripts for automating the creation of input files for various computational chemistry packages.
bafgreat's Repositories
bafgreat/orb-models-mof
ORB forcefield models from Orbital Materials
bafgreat/mofstructure
A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
bafgreat/host_guest
bafgreat/add_fragment
bafgreat/gulp_setup
bafgreat/Job_file
A module containing various scripts for automating the creation of input files for various computational chemistry packages.
bafgreat/mofbattery3gnet
bafgreat/open_metal_detector
A small modification of open_metal_detector to work with the most unto date version of pymatgen
bafgreat/mofbatteryml
A library to compute the propensity for a MOF to be used in battery application
bafgreat/fairmof-api
bafgreat/Learning-keras
My journey toward learning and understanding Deep Learning with Keras and Tensorflow
bafgreat/mofsyncondition
bafgreat/resultmofstructure
bafgreat/csd_data_extraction
bafgreat/nomad-mofschema-plugin
A nomad plugin for parsing experimental synthetic conditions in nomad.
bafgreat/m3gnet-baf
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
bafgreat/read_rkf
bafgreat/Layer_builder
bafgreat/autografs
Python library for generation of MOFs, COFs, Zeolites...
bafgreat/Pairwise-RMSD
A simple python script to compute pairwise rmds from MD trajectory files. This script is compatible with all python versions. To run the script just type "python rmsd trajectory.xyz"