ZimmermanGroup / molecularGSMLinks
code for single-ended and double-ended molecular GSM
☆63Updated 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…☆47Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- ☆36Updated 3 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- ☆50Updated 3 years 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 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last week
- ORCA Python Interface☆103Updated this week
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- ☆75Updated 11 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Molecular structure optimizer☆127Updated 2 years ago
- Light-weight tight-binding framework☆171Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆124Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- tmQM dataset files☆58Updated 8 months ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- energetic sorting of conformer rotamer ensembles☆10Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago