DFThub
Density Functional Theory

DFT-hub is a web server for parameterizing density functionals with specific reaction parameters. This can lead to improved accuracy for a given kind of system.

Server Connected Update: 2026 05

Reference

When you publish or report results using DFThub, please cite the relevant publications:

(this paper)
Yiwei Liu, Cheng Zhang, Zhonghua Liu, Donald G. Truhlar*, Ying Wang*, and Xiao He*, Supervised Learning of a Chemistry Functional with Damped Dispersion, Nat. Comput. Sci., 2023, 3, 48-58.

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DFThub Density Functional Theory

Reference

DFThub
Density Functional Theory