# lmmentel/awesome-python-chemistry

A curated list of Python packages related to chemistry

Repository: https://github.com/lmmentel/awesome-python-chemistry
Canonical: https://ross.abutalabs.com/products/awesome-python-chemistry
License: NOASSERTION
License Family: other
Topics: chemistry, quantum-chemistry, python-chemistry, molecular-dynamics, simulation, computational-chemistry, atomistic-simulations
Last push: 2025-09-21T08:25:01+00:00

## Health v2 (maintenance only)
Score: 52/100 (v2, computed 2026-09-02T17:46:02.011165+00:00)
- activity 43, release rhythm 35, longevity 100
- inputs: {"age_days": 3502, "days_push": 346, "days_rel": null, "gap_med": null, "n_releases_24m": 0}
- flags: no_releases, no_license
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1434, forks 234 (observed 2026-08-28T04:04:43.318041+00:00)

## What it is
A curated awesome-list of Python packages, frameworks, and resources related to chemistry, covering areas like general chemistry, molecular simulation, machine learning, and molecular visualization. It serves as a discovery index rather than a usable software package itself.

## Use cases
- find python packages for computational chemistry
- discover libraries for molecular dynamics simulation in python
- find tools for cheminformatics and molecular manipulation
- locate python packages for quantum chemistry calculations
- find resources for generative molecular design
- learn about molecular visualization tools in python

## When to choose
- you want to survey the python chemistry ecosystem before picking a library
- you need a starting point for building a computational chemistry or cheminformatics workflow
- you are looking for learning resources and tools across quantum chemistry, simulation, and ML for molecules

## When to avoid
- you need a working software tool rather than a list of links
- you need guaranteed up-to-date or maintained recommendations for a specific niche
- you need non-Python chemistry software

## Facets
- artifact type: learning-resource
- maturity: active
- function: documentation, developer-tools
- domain: chemistry, awesome-lists, machine-learning, simulation
- platform: python
- tags: awesome-list, curated-list, computational-chemistry, quantum-chemistry, molecular-dynamics, cheminformatics

## Member repositories
- lmmentel/awesome-python-chemistry (main) score 52

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:04:43.318041+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T04:36:55.214771+00:00, confidence not recorded.
  - readme: https://github.com/lmmentel/awesome-python-chemistry (fetched 2026-08-28T04:04:43.318041+00:00, sha 2cb9b1a1d4ad)
- Data as of 2026-08-30T08:39:29.467469+00:00.