SCM-NV / qmflowsLinks
This library tackles the construction and efficient execution of computational chemistry workflows
☆47Updated last year
Alternatives and similar repositories for qmflows
Users that are interested in qmflows are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Quick Reaction Coordinate using Python☆39Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 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…☆42Updated 4 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆60Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- ☆34Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- tmQM dataset files☆53Updated 3 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆42Updated last year
- ☆20Updated last week
- A simple cube file viewer based on pythreejs☆24Updated last year
- Basis set optimization library for quantum chemistry☆35Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- MLP training for molecular systems☆49Updated this week
- Python Library for Automating Molecular Simulations☆80Updated this week