aspuru-guzik-group / xtb-gaussianLinks
A wrapper to run xtb inside Gaussian.
☆22Updated 4 years ago
Alternatives and similar repositories for xtb-gaussian
Users that are interested in xtb-gaussian are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆53Updated 3 months ago
- ☆60Updated this week
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- ☆73Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- A lightweight script to make vector images of molecules☆12Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- ☆35Updated 2 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 2 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated this week
- ☆50Updated 10 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated this week
- ☆59Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆14Updated 5 months ago
- ☆46Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- MLP training for molecular systems☆49Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated this week
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated this week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week