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n-butane-pes-scans
n-butane-pes-scans PublicRepository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scr…
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iqm-sqd-dmet-pes-data
iqm-sqd-dmet-pes-data PublicData supporting the paper on SQD-based quantum simulations and DMET workflows on IQM hardware
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qsim-benchmark-data
qsim-benchmark-data PublicBenchmark datasets for systematic evaluation of CUDA-Q and Qiskit across CPU and GPU backends, spanning statevector simulation, variational algorithms, sampling, and quantum chemistry workloads.
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- qsim-benchmark-data Public
Benchmark datasets for systematic evaluation of CUDA-Q and Qiskit across CPU and GPU backends, spanning statevector simulation, variational algorithms, sampling, and quantum chemistry workloads.
qclairvoyance/qsim-benchmark-data’s past year of commit activity - iqm-sqd-dmet-pes-data Public
Data supporting the paper on SQD-based quantum simulations and DMET workflows on IQM hardware
qclairvoyance/iqm-sqd-dmet-pes-data’s past year of commit activity - n-butane-pes-scans Public
Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.
qclairvoyance/n-butane-pes-scans’s past year of commit activity
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