"Gold-Standard" Δ-Machine Learned Transferable Potential for Linear Alkanes.

ABSTRACT: The conformational properties of linear alkanes, C_nH_2n+2, have been of intense interest for many years. Experiments and corresponding electronic structure calculations were first reported in the mid-2000s and continue to the present time. These focus on the minimum chain length where the transition from the linear minimum to the hairpin minimum occurs. We recently reported a transferable, many-body permutationally invariant polynomial (MB-PIP) potential for linear alkanes trained on roughly 253 000 B3LYP electronic energies for C₁₄H₃₀. Here we report a Δ-ML approach to elevate this B3LYP-based and a new PBE0+MBD MB-PIP potential using roughly 4500 Pair Natural Orbital Local Coupled Cluster (PNO-LCCSD(T)-F12) energies. The new Δ-corr

SUBMITTER: Qu C 

PROVIDER: S-EPMC12683630 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature