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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.

layer_builder

learning-keras

My journey toward learning and understanding Deep Learning with Keras and Tensorflow

m3gnet-baf

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

mofbattery3gnet

mofbatteryml

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

mofstructure

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

mofsyncondition

nomad-mofschema-plugin

A nomad plugin for parsing experimental synthetic conditions in nomad.

open_metal_detector

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

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"

read_rkf

resultmofstructure