grimme-lab / g-xtbLinks
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
☆128Updated 6 months ago
Alternatives and similar repositories for g-xtb
Users that are interested in g-xtb are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- ORCA Python Interface☆118Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last week
- AI-enhanced computational chemistry☆131Updated last month
- code for single-ended and double-ended molecular GSM☆65Updated last week
- ☆52Updated 3 years ago
- MACE-OFF23 models☆59Updated last year
- MLP training for molecular systems☆56Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated 2 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- tmQM dataset files☆64Updated 10 months ago
- Light-weight tight-binding framework☆184Updated last month
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- ☆95Updated 3 months ago
- ☆80Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- ☆58Updated 4 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆65Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆121Updated last month
- Gromacs Topology Files for common Ionic Liquids☆24Updated 2 weeks ago
- ☆118Updated this week
- ☆32Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Object-oriented refactoring of the YARP package☆25Updated 3 months ago