`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library
收藏NIST Chemistry WebBook2023-10-10 更新2026-03-14 收录
下载链接：
https://data.nist.gov/od/id/mds2-2987
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资源简介：
This is a python package to perform thermodynamic extrapolation and
interpolation of observables calculated from molecular simulations. This allows
for more efficient use of simulation data for calculating how observables change
with simulation conditions, including temperature, density, pressure, chemical
potential, or force field parameters.
