PACMAN

A Partial Atomic Charge Predicter for Porous Materials based on Graph Convolutional Neural Network (PACMAN)

Usage

from PACMANCharge import pmcharge
pmcharge.predict(cif_file="./test/Cu-BTC.cif",charge_type="DDEC6",digits=6,atom_type=True,neutral=True,keep_connect=True)
pmcharge.Energy(cif_file="./test/Cu-BTC.cif")

cif_file: cif file (without partial atomic charges) [cif path]
charge-type (default: DDE6): DDEC6, Bader, CM5 or REPEAT
digits (default: 6): number of decimal places to print for partial atomic charges. ML models were trained on a 6-digit dataset.
atom-type (default: True): keep the same partial atomic charge for the same atom types (based on the similarity of partial atomic charges up to 2 decimal places).
neutral (default: True): keep the net charge is zero. We use "mean" method to neuralize the system where the excess charges are equally distributed across all atoms.
keep_connect (default: True): retain the atomic and connection information (such as _atom_site_adp_type, bond) for the structure.

Website & Zenodo

PACMAN-APPlink
github repositorylink

Reference

@article{doi : 10.1021/acs.jctc.4c00434 ,
        author = {Zhao, Guobin and Chung, Yongchul G.},
        title = {PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks},
        journal = {Journal of Chemical Theory and Computation},
        volume = {20},
        number = {12},
        pages = {5368-5380},
        year = {2024},
        doi = {10.1021/acs.jctc.4c00434},
        note ={PMID: 38822793},
        URL = {https://doi.org/10.1021/acs.jctc.4c00434},
        eprint = {https://doi.org/10.1021/acs.jctc.4c00434}
        }

Bugs

If you encounter any problem during using PACMAN, please email sxmzhaogb@gmail.com.

Metadata

Release files for PACMAN-charge 1.4.2

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for PACMAN-charge 1.4.2
File	Size	Uploaded
pacman_charge-1.4.2.tar.gz	11.7 kB	Mar 8, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for PACMAN-charge 1.4.2
File	Interpreter	ABI	Platform	Reset
pacman_charge-1.4.2-py3-none-any.whl 12.6 kB Mar 8, 2026	Python 3	none	any	Details

Total release size: 24.3 kB

Release files / pacman_charge-1.4.2.tar.gz

Download URL	pacman_charge-1.4.2.tar.gz
Size	11.7 kB
Tags	Source
SHA-256 checksum How to use checksums	`7e7965a326cb22232e8099f3aad81f2412fd3bcd94f41df293d7afc231db1c1b`
BLAKE2b-256 checksum How to use checksums	`586ce182b693793f24255ec311fb6617db6b9a145ff55024f35982ce64e86f08`
Upload date	Mar 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.9.25`

Release files / pacman_charge-1.4.2-py3-none-any.whl

Download URL	pacman_charge-1.4.2-py3-none-any.whl
Size	12.6 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`85cb6d1dc0b4c0186a61d84c72b265555ae2e31ae0f638dd71ea515516d1f93e`
BLAKE2b-256 checksum How to use checksums	`1174e09e1879d55a698d8700aebbe7d8e10587ea93f7efd0889780be78cedb64`
Upload date	Mar 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.9.25`