ZimmermanGroup / molecularGSMLinks
code for single-ended and double-ended molecular GSM
☆64Updated last month
Alternatives and similar repositories for molecularGSM
Users that are interested in molecularGSM are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated 3 weeks ago
- ☆36Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- ☆52Updated 3 years ago
- ORCA Python Interface☆106Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- tmQM dataset files☆62Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Light-weight tight-binding framework☆181Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- MLP training for molecular systems☆55Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ☆92Updated 2 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆54Updated 2 weeks ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Force field for ionic liquids☆70Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆22Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- ☆78Updated last year