ASCEC (Annealing Simulado Con Energía Cuántica) is a Python tool developed by the QFT research group designed to automatically sample molecular configurational PES and perform screening of topological features.
similarity computational-chemistry global-optimization monte-carlo-simulation screening clustering-algorithm virtual-screening electronic-structure semiempirical-methods molecular-similarity non-covalent-interactions potential-energy-surfaces orca-quantum-chemistry xtb gfn rmsd-algorithms stochastic-search conformational-sampling ascec pes-sampling
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Updated
Mar 24, 2026 - Python