ZimmermanGroup / pyGSMLinks
Thermal and photochemical reaction path optimization and discovery
☆72Updated last year
Alternatives and similar repositories for pyGSM
Users that are interested in pyGSM are comparing it to the libraries listed below
Sorting:
- code for single-ended and double-ended molecular GSM☆65Updated last week
- 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
- ☆52Updated 3 years ago
- Light-weight tight-binding framework☆184Updated last month
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- 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
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- ORCA Python Interface☆118Updated this week
- ☆95Updated 3 months ago
- A fully featured ASE calculator for xTB☆24Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- ☆79Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- tmQM dataset files☆64Updated 10 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆65Updated 11 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- The architector python package - for 3D metal complex design. C22085☆80Updated 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
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- Molecular structure optimizer☆130Updated 3 years ago