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
1 maintainer
Release files for nablachem 26.8
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| nablachem-26.8.tar.gz | 13.9 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| nablachem-26.8-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 27.8 MB
Release files / nablachem-26.8.tar.gz
| Download URL | nablachem-26.8.tar.gz |
|---|---|
| Size | 13.9 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
poetry/2.1.3 CPython/3.11.8 Darwin/25.5.0
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Release files / nablachem-26.8-py3-none-any.whl
| Download URL | nablachem-26.8-py3-none-any.whl |
|---|---|
| Size | 13.9 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
bd6bb392e521c653bc474840a739f3888a4e6bae82b559b007fd96ed91b11a69
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
poetry/2.1.3 CPython/3.11.8 Darwin/25.5.0
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