GFN2-xTB 与 CREST 在线计算

Run GFN2-xTB online for single-point energy, geometry optimisation and electronic properties, or use CREST for low-energy conformer search and relative-energy comparison. Molecular calculations execute on your device through double-precision WebAssembly kernels. Enter a SMILES structure or transfer a molecule from the structure editor; export structures and versioned calculation records.

The browser GFN2-xTB implementation uses tblite 0.7.0 and supports H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br, Sn, Sb, Te and I. The configured theoretical input ceiling is 1,024 atoms including hydrogens, for connected closed-shell molecules with charge from −2 to +2; Si, Ge, As, Se, Sn, Sb and Te use neutral inputs.

CREST 3.0.2 samples conformational space with molecular dynamics, metadynamics and genetic crossing. Preview uses GFN-FF with --quick; Quick uses GFN2-xTB with --quick; Standard uses default GFN2-xTB sampling; Extensive uses --extensive and --optlev vtight. These profiles change sampling depth and optimisation effort. Compare the resulting ensemble and its relative energies.

CREST supports H, B, C, N, O, F, Si, P, S, Cl, Br and I, with a configured theoretical input ceiling of 1,024 atoms including hydrogens. It accepts connected closed-shell molecules with charge from −2 to +2, and neutral silicon-containing inputs. CPU concurrency and memory budgets are configurable; supported configurations parallelise GFN2 integral pairs or independent CREST sampling trajectories.

Method references: GFN2-xTB method · tblite · CREST methods and documentation