PoreMatMod.jl
is a Julia package for (i) subgraph matching and (ii) modifying crystal structures such as metal-organic frameworks (MOFs).
Functioning as a "find-and-replace" tool on atomistic crystal structure models of porous materials, PoreMatMod.jl
is useful for:
🔨 subgraph matching to filter databases of crystal structures
🔨 constructing hypothetical crystal structure models of functionalized structures
🔨 introducing defects into crystal structures
🔨 repairing artifacts of X-ray structure determination, such as missing hydrogen atoms, disorder, and guest molecules
N.b. while PoreMatMod.jl
was developed for MOFs and other porous crystalline materials, its find-and-replace operations can be applied to discrete, molecular structures as well by assigning an arbitrary unit cell.
Documentation | Build Status | Test Coverage |
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PoreMatMod.jl
is a registered Julia package and can be installed by entering the following line in the Julia REPL when in package mode (type ]
to enter package mode):
(v1.6) pkg> add PoreMatMod
Link to documentation here.
Link to examples here with raw Pluto notebooks here.
If you found PoreMatMod.jl
useful, please cite our paper in J. Chem. Inf. Model. (ACS Editors' Choice) here [preprint here]. 👇
@article{henle2021pmm,
title={PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models},
author={E. Adrian Henle and Nickolas Gantzler and Praveen K. Thallapally and Xiaoli Z. Fern and Cory M. Simon},
year={2022},
journal={Journal of Chemical Information and Modeling}
}
We encourage feature requests and feedback on GitHub.
PoreMatMod.jl
is licensed under the MIT license.