Computational Carbon Chemistry
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quantum_periodic_representations
quantum_periodic_representations PublicThis GitHub repository contains the codes supporting the research presented in the article “Representing periodic systems with one-electron integral matrices”.
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Reference-based-Coordinate-Assignment
Reference-based-Coordinate-Assignment PublicThis GitHub repository contains the codes supporting the research presented in the article “Navigating high-dimensional spaces in chemistry and beyond with a reference-based coordinate assignment”.
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Spin-finder
Spin-finder PublicAre you working with aromatic polycyclic hydrocarbons and concerned about their ground state spin? This repository demonstrates how to calculate the spin multiplicity (2S+1) of large PAH using our …
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Generative-Algorithm-for-N-Doped-Novel-Aromatics
Generative-Algorithm-for-N-Doped-Novel-Aromatics PublicThis algorithm can be used to add heteroatoms in a combinatorial manner to PAH structures. It takes into account the symmetry of the compounds, preventing the repetition of two compounds with ident…
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Repositories
- ReSolved-Flow Public
- PHuN_Representations Public
This is a fun and computationally efficient Python package for computing persistent homology using nets (PHuN) representations of framework materials. It enables the extraction of topological information for use as machine learning descriptors.
- quantum_periodic_representations Public
This GitHub repository contains the codes supporting the research presented in the article “Representing periodic systems with one-electron integral matrices”.
- Reference-based-Coordinate-Assignment Public
This GitHub repository contains the codes supporting the research presented in the article “Navigating high-dimensional spaces in chemistry and beyond with a reference-based coordinate assignment”.
- MAOC Public
- Generative-Algorithm-for-N-Doped-Novel-Aromatics Public
This algorithm can be used to add heteroatoms in a combinatorial manner to PAH structures. It takes into account the symmetry of the compounds, preventing the repetition of two compounds with identical structures (canonical smiles). The algorithm optimizes the structure of generated structures using force field.
- Permutation Public
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