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PyGFN0 Public
Python wrapper for GFN0 based on F2PY. https://pypi.org/project/pygfn0
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LearnRay Public
The repo for learning Ray
Jupyter Notebook GNU General Public License v3.0 UpdatedOct 30, 2025 -
NanoXTB Public
The Python API for the extended tight binding (XTB) program based on nanobind.
CMake GNU General Public License v3.0 UpdatedOct 13, 2025 -
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PyGFNFF Public
Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff
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Utils4HPC Public
Some Scripts for Slurm HPC.
Python GNU General Public License v3.0 UpdatedSep 30, 2025 -
GraphAtoms Public
The Chemical Core Class for Graph Theory Analysis & Graph Neural Network.
Python GNU General Public License v3.0 UpdatedSep 26, 2025 -
Adsorption Public
The Python package for the adsorption of molecules on clusters or surfaces.
Python GNU General Public License v3.0 UpdatedSep 9, 2025 -
PyGFNxTB Public
Python wrapper for XTB Binary Executable File. https://pypi.org/project/pygfnxtb
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PyMolAlign Public
A Python Library to Align Rigid Molecules and Clusters.
Python GNU General Public License v3.0 UpdatedJul 26, 2025 -
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CNA Public
Investigate to Common Neighbor Analysis Method
Python GNU General Public License v3.0 UpdatedApr 2, 2025 -
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awesome-ml_iap Public
Awesome Machine Learning Interatomic Potentials
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awesome-kmc Public
一些比较好用的kinetic monte carlo代码（添加Python3-wrapper）
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nju-beamer Public
Forked from Hughshine/nju-beamerSimple Beamer Template for Nanjing University
TeX UpdatedNov 22, 2021 -
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4D-pocket Public
This is my 4-dimensional pocket for collecting something from Network.
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lobster_parse Public
This is a Python3 library used to parse LOBSTER output.
Python UpdatedAug 27, 2020 -
QSPR-Tools Public
This is some bash script that can analyse Gaussian output files.
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Gaussian-FAQ Public
These repository include all the problems I met and their solution.
UpdatedJun 21, 2019
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