catalyst-repurposing

ongoing work on repurposing ligand designs for pd/ni catalysis

updated on 09/22/2025

Name		Name	Last commit message	Last commit date
Latest commit History 29 Commits
co-ethylene-ni-calculations - Copy		co-ethylene-ni-calculations - Copy
1_atom_label_from_opt_files-version2.ipynb		1_atom_label_from_opt_files-version2.ipynb
2_descriptor_complex_spe-version2.ipynb		2_descriptor_complex_spe-version2.ipynb
3_unsupervised_learning.ipynb		3_unsupervised_learning.ipynb
4_catalyst-reaction-bipartite-network-v3.ipynb		4_catalyst-reaction-bipartite-network-v3.ipynb
Master Ligand Dataset.xlsx		Master Ligand Dataset.xlsx
Ni-ligand-calculation-list.xlsx		Ni-ligand-calculation-list.xlsx
README.md		README.md
atom_label_from_opt_files-ni.ipynb		atom_label_from_opt_files-ni.ipynb
atoms_label.csv		atoms_label.csv
descriptor_complex_spe-ni.ipynb		descriptor_complex_spe-ni.ipynb
descriptor_data.csv		descriptor_data.csv
df_all_neighbor.csv		df_all_neighbor.csv
filtered_CO2-ethylene.csv		filtered_CO2-ethylene.csv
filtered_CO_alt.csv		filtered_CO_alt.csv
filtered_CO_nonalt-ethylene.csv		filtered_CO_nonalt-ethylene.csv
filtered_CO_nonalt.csv		filtered_CO_nonalt.csv
master_ligand_dataset_4.csv		master_ligand_dataset_4.csv
master_ligand_dataset_4.xlsx		master_ligand_dataset_4.xlsx
ni_atoms_label.csv		ni_atoms_label.csv
ni_descriptor_data.csv		ni_descriptor_data.csv
pd-ni-descriptor-conversion factor.ipynb		pd-ni-descriptor-conversion factor.ipynb

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