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aseview Public
ASE-compatible molecular viewer for interactive visualization and analysis of atomic structures
Python MIT License UpdatedOct 26, 2025 -
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asedias Public
ASE-compatible package for distortion–interaction analysis of molecular and material systems
Jupyter Notebook MIT License UpdatedOct 12, 2025 -
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kangmg.github.io Public
Forked from choiiis/minimal-mistakes-choiiis-customizedPersonal Blog
JavaScript MIT License UpdatedOct 11, 2025 -
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ptb Public
Forked from grimme-lab/ptbDensity matrix (P) tight-binding (TB)
Fortran UpdatedSep 1, 2025 -
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aimDIAS Public
Super-fast Distortion Interaction analysis( or Activation strain analysis ) with AIMNet2 calculator
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ase-distortion-interaction Public
An ASE-compatible plugin for distortion interaction analysis
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MarchingNumPy Public
Forked from alistairboyer/MarchingNumPyPython MIT License UpdatedJul 24, 2025 -
randatoms Public
A random atoms package for atomistic scientists: easily sample random structures
Jupyter Notebook MIT License UpdatedJul 22, 2025 -
ML-FSM Public
Forked from jonmarks12/ML-FSMPublic FSM implementation with support for ML-based potential energy surfaces
Python MIT License UpdatedJul 15, 2025 -
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 UpdatedJul 15, 2025 -
compchem_with_colab Public
colab을 계산화학 머신으로 활용하는 방법
Jupyter Notebook MIT License UpdatedJul 11, 2025 -
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OverlayMol Public
Overlay and align molecular structures for comparison and analysis.
Jupyter Notebook MIT License UpdatedJun 2, 2025 -
rmsd_ipython Public
Forked from charnley/rmsdCalculate Root-mean-square deviation (RMSD) of molecules in xyz format
Python BSD 2-Clause "Simplified" License UpdatedJun 2, 2025 -
pointgroup Public
Forked from abelcarreras/pointgroupPython library to determine the point group of molecular geometries
Python MIT License UpdatedApr 24, 2025 -
PySCF4ASE Public
PySCF Calculator for ASE Interface
Jupyter Notebook MIT License UpdatedApr 8, 2025 -
mopac-ml Public
Forked from Honza-R/mopac-mlMOPAC wrapper providing the PM6-ML correction
Python UpdatedJan 13, 2025 -
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AC-DTI Public
Forked from reginaib/AC-DTIThis repository contains data and scripts used in Enhancing Drug-Target Interaction Prediction Performance through Transfer Learning from Activity Cliff Prediction Tasks.
Jupyter Notebook MIT License UpdatedDec 10, 2024 -
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