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).
☆113Updated 3 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☆105Updated this week
- ORCA Python Interface☆96Updated last week
- AI-enhanced computational chemistry☆115Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- MLP training for molecular systems☆54Updated last week
- ☆48Updated 3 years ago
- ☆62Updated last week
- MACE-OFF23 models☆53Updated 9 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- ☆89Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆46Updated last month
- ☆76Updated 10 months ago
- ☆54Updated last month
- tmQM dataset files☆57Updated 7 months ago
- Light-weight tight-binding framework☆168Updated 3 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated this week
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆63Updated 8 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 3 weeks ago
- Object-oriented refactoring of the YARP package☆21Updated this week