ZimmermanGroup / pyGSM
Thermal and photochemical reaction path optimization and discovery
☆59Updated 9 months ago
Alternatives and similar repositories for pyGSM:
Users that are interested in pyGSM are comparing it to the libraries listed below
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆71Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆85Updated 4 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- ☆41Updated 2 years ago
- ☆62Updated 2 weeks ago
- MLP training for molecular systems☆42Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- Light-weight tight-binding framework☆105Updated this week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- ☆45Updated 5 months ago
- ☆61Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- tmQM dataset files☆47Updated 6 months ago
- ☆34Updated this week
- Gromacs Topology Files for common Ionic Liquids☆18Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 2 weeks ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆71Updated 2 weeks ago
- ☆57Updated 2 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Molecular structure optimizer☆115Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- A... M... L...☆47Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated last week