Test sets of: "Flexible On-the-Fly Active Learning for Molecular Infrared Spectra"
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Test sets accompanying Flexible On-the-Fly Active Learning for Molecular Infrared Spectra paper. 20AAC/ — conformer search and harmonic IR calculations for 20 amino acids. 10DP/ — harmonic calculations for 10 dipeptides. AA/20AA/ — harmonic IR calculations for 20 amino acids. AAMD/7AAMD/ — molecular-dynamics simulations for 7 amino acids. The AA/Extra/ and AAMD/Extra/ directories contain additional simulations for the 20AA and 7AAMD test sets. They were completed too late to be included in the final paper version. RKF files are binary AMS/ADF result files. ir_spectrum.json contains the corresponding processed IR spectra.
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Zenodo创建时间：
2026-09-25
