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).
☆97Updated 2 weeks 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☆100Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 10 months ago
- code for single-ended and double-ended molecular GSM☆61Updated 3 weeks ago
- ORCA Python Interface☆80Updated this week
- MLP training for molecular systems☆52Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- AI-enhanced computational chemistry☆105Updated last week
- ☆59Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- Light-weight tight-binding framework☆156Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆73Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆57Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- tmQM dataset files☆53Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆59Updated 5 months ago
- ☆48Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated last week
- ☆77Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- ☆51Updated last year
- ☆35Updated 3 weeks ago
- Molecular structure optimizer☆125Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 2 weeks ago
- ☆89Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago