alchemlyb: the simple alchemistry library

JSON →
library 2.5.0 ·python
verified May 23, 2026

alchemlyb is a Python library for the analysis of alchemical free energy calculations, a crucial method in computational chemistry and biology. It provides flexible building blocks for parsing data from molecular dynamics engines, subsampling time series data, and estimating free energies using best-practice approaches like Multistate Bennett Acceptance Ratio (MBAR), Bennett Acceptance Ratio (BAR), and Thermodynamic Integration (TI). The library also offers high-level, end-to-end workflows for streamlined analysis. It is currently at version 2.5.0 and under active development, adhering to semantic versioning to ensure API stability within major releases.

total hits 33
actors 9 distinct systems
last hit 1d ago MetaBot
ByteDance
4
MetaBot
4
GPTBot
2
Script
2
CommonCrawl
1
Search engines
4
Humans
8

top countries 🇩🇪 Germany · 🇸🇬 Singapore · 🇺🇸 United States · VN · BD