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4 datasets found

Federal

`thermoextrap`: Thermodynamic Extrapolation/Interpolation Library

National Institute of Standards and Technology —

This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient...
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Federal

NIST Standard Reference Simulation Website - SRD 173

National Institute of Standards and Technology —

The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various...
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Federal

tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.

National Institute of Standards and Technology —

A python package to analyze lnPi data from Transition Matrix Monte Carlo(TMMC) simulation. The main output from TMMC simulations, lnPi,...
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Federal

analphipy: A python package to analyze pair-potential metrics.

National Institute of Standards and Technology —

analphipy is a python package to calculate metrics for classical models for pair potentials. It provides a simple and extendable api for pair potentials...
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4 datasets found

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