Published May 19, 2025 | Version v1.1
Software Open

webbtheosim/chem-space-nqes: Nuclear Quantum Effects Across Chemical Space

Description

This release contains all code used in our study of nuclear quantum effects (NQEs) and equilibrium isotope effects (EIEs) across 92 organic molecular liquids, as modeled with molecular dynamics simulation and force-field parameters supplied by the Topology Automated Force-Field Interactions (TAFFI) framework.

Files

webbtheosim/chem-space-nqes-v1.1.zip

Files (401.8 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/webbtheosim/chem-space-nqes/tree/v1.1 (URL)

Software

Repository URL
https://github.com/webbtheosim/chem-space-nqes