Metadata-Version: 2.3
Name: nablachem
Version: 26.5
Summary: Easy access to research code.
License: LGPL
Author: von Rudorff, Guido Falk
Author-email: vonrudorff@uni-kassel.de
Requires-Python: >=3.11,<4.0
Classifier: License :: Other/Proprietary License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Dist: ase (>=3.23.0)
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Project-URL: Homepage, https://nablachem.org/code
Project-URL: Repository, https://github.com/NablaChem/nablachem
Description-Content-Type: text/markdown

## 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](https://doi.org/10.48550/arXiv.2605.15927)

### `nablachem.dimensionality`

Intrinsic dimensionality of chemical property surfaces from Hessian spectra; thermally-accessible regions and degeneracy handling.

- Paper: [JCP 2025](https://doi.org/10.1063/5.0289088)

### `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](https://doi.org/10.1021/acs.jctc.5c01523)


### `nablachem.analyticgrads`

Analytic alchemical derivatives (APDFT) of energies and orbital energies via coupled-perturbed HF.

- Paper: [JCP 2025](https://doi.org/10.1063/5.0289088)

### `nablachem.alchemy`

Multi-dimensional Taylor expansions in chemical space.

- Paper: [JCP 2024](https://doi.org/10.1063/5.0209161)


