methanol1d

Methanol1d is a term used in computational chemistry and data science to refer to a one-dimensional representation of methanol used for modeling and benchmarking. It is not a single standardized dataset but a family of one-dimensional models focusing on a chosen coordinate or property of methanol.

Typical implementations provide a coordinate grid along a selected degree of freedom, such as a C–O or O–H bond length, a C–O–H bending angle, or an internal rotation coordinate, with associated energy values and, in some cases, derivatives or vibrational frequencies. Metadata describe the coordinate definition, units, computational method, basis set, and temperature if applicable. Data are commonly stored in simple tabular formats such as CSV or JSON.

Purpose and use: It serves as a lightweight benchmark for quantum chemistry methods, a training ground for machine learning models that predict one-dimensional potential energy surfaces, and a component in pedagogical simulations of spectroscopy or reaction dynamics.

Construction and scope: Datasets are generated by ab initio or semi-empirical calculations along the chosen coordinate, or by interpolation from a sparse grid. Some implementations provide uncertainty estimates or validation against higher-level methods.

Access and licensing: Methanol1d resources are typically hosted in public repositories or data portals with permissive licenses. Common formats include CSV, JSON, and sometimes HDF5; users should cite the original method and grid details.

Limitations: A one-dimensional representation cannot capture multi-dimensional coupling between vibrational modes, conformational diversity, solvent effects, or realistic temperature dependence, and should be used with awareness of these limitations.

See also: methanol, potential energy surface, one-dimensional data, benchmark datasets, machine learning in chemistry.