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PQ
PublicPQAnalysis
PublicPQAnalysis is a API/CLI python package for the analysis of MD simulationsNumerov.jl
PublicGrid-based Schrödinger equation solver: 1D/2D/3D potentials, high-order finite-difference stencils, periodic systems and band structuresPQSetup
PublicPrepare and validate PQ simulation inputs.PQViewer
Publicstaged-recipes
PublicPQEnalyzer
PublicAnalyzation of Molecular Dynamic Trajectories - PQmolarverse.github.io
PublicThermoScreening
PublicThermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.VibrationalAnalysis.jl
PublicVibrational analysis on PQ output.
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