GitHub - amannsonii3/ML4Chem: Python notebooks for basics of ML in Digital Chemistry to building advanced MLIPs and physics-based descriptors for DFT predictions.

amannsonii3 / ML4Chem Public

Python notebooks for basics of ML in Digital Chemistry to building advanced MLIPs and physics-based descriptors for DFT predictions.

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Name		Name	Last commit message	Last commit date
Latest commit History 10 Commits
MACE		MACE
OPLSS(automated workflow)		OPLSS(automated workflow)
XYZ_files		XYZ_files
Atomic_Cluster_Expansion(ACE-ing).ipynb		Atomic_Cluster_Expansion(ACE-ing).ipynb
CM_KRR.ipynb		CM_KRR.ipynb
MACE-Theory_edited.ipynb		MACE-Theory_edited.ipynb
MACE_developer.ipynb		MACE_developer.ipynb
RDKit4Chem.ipynb		RDKit4Chem.ipynb
SupervisedML4Chem.ipynb		SupervisedML4Chem.ipynb
density_matrix.py		density_matrix.py
feed_forward.py		feed_forward.py
pandas4Chem.ipynb		pandas4Chem.ipynb
remover_3054.py		remover_3054.py
requirements.txt		requirements.txt