ZimmermanGroup / molecularGSM
code for single-ended and double-ended molecular GSM
☆56Updated this week
Alternatives and similar repositories for molecularGSM:
Users that are interested in molecularGSM are comparing it to the libraries listed below
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 2 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 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…☆73Updated 3 months ago
- ☆43Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- ☆34Updated last week
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- tmQM dataset files☆53Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆111Updated last month
- Molecular structure optimizer☆117Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆58Updated 3 weeks ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆53Updated 3 years ago
- ☆67Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated this week
- ☆63Updated 4 months ago
- MLP training for molecular systems☆46Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 11 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- ☆46Updated 8 months ago