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Project description
Purpose
We care about fundamental properties of chemical space and their connection to quantum alchemy for molecules and materials. The python package is available via pip:
pip install --upgrade nablachem
Features
nablachem.krr
Kernel ridge regression and cross-validation; efficient due to eigen decomposition and Schur complement; fast local kernels.
- Preprint: arXiv
nablachem.dimensionality
Intrinsic dimensionality of chemical property surfaces from Hessian spectra; thermally-accessible regions and degeneracy handling.
- Paper: JCP 2025
nablachem.space
Exact and approximate counting of molecular graphs for a given stoichiometry; random sampling from chemical space; edit-tree distances between molecules.
- Paper: JCTC 2025
nablachem.analyticgrads
Analytic alchemical derivatives (APDFT) of energies and orbital energies via coupled-perturbed HF.
- Paper: JCP 2025
nablachem.alchemy
Multi-dimensional Taylor expansions in chemical space.
- Paper: JCP 2024
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