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Will g-xTB be added to the dxtb project?

Status: Open.

#249 In grimme-lab/dxtb;

· JeongheonSeok opened on Nov 5, 2025

Is it possible to reuse a single SCF calculation to compute multiple properties (energy, gradients, etc.)?

Status: Open.

#248 In grimme-lab/dxtb;

· JeongheonSeok opened on Nov 5, 2025

Shape of Hessian in batched calculations

Status: Open.

#233 In grimme-lab/dxtb;

· blaschma opened on Jul 23, 2025

About cuda performance

Status: Open.

#229 In grimme-lab/dxtb;

· Yufan121 opened on Jun 19, 2025

Fitting parameters to other datasets

featureNew featuresNew features

help wantedExtra attention is neededExtra attention is needed

questionFurther information is requestedFurther information is requested

Status: Open.

#164 In grimme-lab/dxtb;

· AdeeshKolluru opened on Sep 4, 2024

Planned Features

enhancementNew feature or requestNew feature or request

featureNew featuresNew features

Status: Open.

#163 In grimme-lab/dxtb;

· marvinfriede opened on Aug 24, 2024