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CatKit Public
Forked from SUNCAT-Center/CatKitGeneral purpose tools for high-throughput catalysis
Python GNU General Public License v3.0 UpdatedMay 24, 2026 -
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miraeping Public
Slack DM notifications for SGE jobs and Python computations, and server status check.
Python UpdatedMay 7, 2026 -
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randatoms Public
A random atoms package for atomistic scientists: easily sample random structures
Jupyter Notebook MIT License UpdatedMay 1, 2026 -
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g-xtb Public
Forked from grimme-lab/g-xtbUnofficial Implementation of an ASE calculator for g-xTB
Jupyter Notebook GNU General Public License v3.0 UpdatedApr 26, 2026 -
DFTBaby Public
Forked from humeniuka/DFTBabysoftware package for tight-binding DFT calculations on ground and excited states of molecules
Python Other UpdatedApr 5, 2026 -
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xyzrender Public
Forked from aligfellow/xyzrenderPublication-quality molecular graphics from the command line.
Python MIT License UpdatedFeb 23, 2026 -
LigParGen_2.3 Public
Forked from leelasd/LigParGen_2.3LigParGen python package version 2.3 (beta)
Python Apache License 2.0 UpdatedFeb 21, 2026 -
molify Public
Forked from zincware/molifyCreate atomistic structures with ASE, rdkit and packmol
Python Apache License 2.0 UpdatedFeb 17, 2026 -
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PyXtal Public
Forked from MaterSim/PyXtalA code to generate atomic structure with symmetry
Python MIT License UpdatedJan 29, 2026 -
ggen Public
Forked from ourofoundation/ggenExplore chemical spaces and discover stable crystals with ML potentials
Python MIT License UpdatedJan 22, 2026 -
pointgroup Public
Forked from abelcarreras/pointgroupPython library to determine the point group of molecular geometries
Python MIT License UpdatedJan 16, 2026 -
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kangmg.github.io Public
Forked from choiiis/minimal-mistakes-choiiis-customizedPersonal Blog
JavaScript MIT License UpdatedDec 31, 2025 -
qsolv_softener Public
Explicit-solvent partial charge softening package for solute molecules
Python MIT License UpdatedDec 28, 2025 -
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gpu4pyscf Public
Forked from pyscf/gpu4pyscfA plugin to use Nvidia GPU in PySCF package
Cuda Apache License 2.0 UpdatedDec 18, 2025 -
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JoltQC Public
Forked from ByteDance-Seed/JoltQCJIT-compiled GPU kernels for quantum chemistry
Cuda Apache License 2.0 UpdatedDec 4, 2025 -
rdeditor Public
Forked from EBjerrum/rdeditorSimple RDKit molecule editor GUI using PySide
Python GNU Lesser General Public License v3.0 UpdatedNov 22, 2025 -
mlip_numerical_instability Public
How does model precision (dtype) influence numerical computations?
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aseview_v1 Public
ASE-compatible molecular viewer for interactive visualization and analysis of atomic structures
Python MIT License UpdatedOct 26, 2025
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