DFThub beta 2025

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: 2025 07  
DFThub

Start & Help

You could just upload your data set (including geometry files (.xyz format with charge and spin multiplicity of each molecule), reaction formulas, reference energies from experiments or high-level calculations (eg. CCSD(T)/CBS)), and choose an inverse weight of your data set, then you could get a SRP DFT method optimized on your data set, and you could adjust the inverse weight of the training set to get the accuracy you want.

① Start by New Work

② Start by History Work

name submit_time Status

③ Check the result

Notice: This step may take 1 to 48 hours, depending on the size and quantity of your systems.
name Total_MUE submit_time Status

④Tuning Weight and Resubmit

Notice: You can adjust the settings to achieve a better total MUE by modifying the weight file.

⑤ Single Point Energy Processing Log

Notice: This step may take 1–48 additional hours, depending on the size and quantity of your systems. Only the processing log is accessible here; results will be sent to your email once the task is completed. You may also manually stop the job, select a different weight, and restart this step.