bafgreat/mofbattery

Language: Python - Size: 63.3 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0

bafgreat/mofappanalyser

Language: Python - Size: 0 Bytes - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

bafgreat/mofstructure

A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

Language: Jupyter Notebook - Size: 88.9 MB - Last synced at: 15 days ago - Pushed at: 4 months ago - Stars: 19 - Forks: 0

bafgreat/gulp_setup

Language: Python - Size: 68.4 KB - Last synced at: 7 days ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

bafgreat/mofsyncondition

Language: HTML - Size: 49.8 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

bafgreat/fairmofsyncondition

Language: Python - Size: 3.96 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

bafgreat/read_rkf

Language: Python - Size: 11.5 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

bafgreat/mofsbufixer

Language: Python - Size: 533 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

bafgreat/host_guest

Language: Python - Size: 246 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

bafgreat/open_metal_detector Fork of emmhald/open_metal_detector

A small modification of open_metal_detector to work with the most unto date version of pymatgen

Language: Python - Size: 287 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

bafgreat/stacking_2d_systems

Language: Python - Size: 4.88 KB - Last synced at: 3 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

bafgreat/crystallite_size_calculator

Language: Python - Size: 623 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

bafgreat/add_fragment

Language: Python - Size: 21.5 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0

bafgreat/Job_file

A module containing various scripts for automating the creation of input files for various computational chemistry packages.

Language: Python - Size: 47.9 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

bafgreat/mofbattery3gnet

Size: 1000 Bytes - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

bafgreat/mofbatteryml

A library to compute the propensity for a MOF to be used in battery application

Language: Python - Size: 72.3 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

bafgreat/fairmof-api

Language: Python - Size: 28.3 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

bafgreat/resultmofstructure

Language: Python - Size: 32.2 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

bafgreat/csd_data_extraction

Language: Python - Size: 1000 Bytes - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

bafgreat/autografs Fork of DCoupry/autografs

Python library for generation of MOFs, COFs, Zeolites...

Size: 802 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

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"

Language: Python - Size: 1.95 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0

bafgreat/Layer_builder

Size: 2.22 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0