robashaw / geomConvertLinks
A python utility to convert between XYZ and Z-matrix geometries.
☆41Updated 2 years ago
Alternatives and similar repositories for geomConvert
Users that are interested in geomConvert are comparing it to the libraries listed below
Sorting:
- code for single-ended and double-ended molecular GSM☆59Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- ☆60Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 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…☆43Updated 4 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- ☆35Updated this week
- ☆73Updated last month
- Molecular structure optimizer☆122Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆48Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆74Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- ☆84Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated last week
- Flexible storage of chemical topology for molecular simulation☆62Updated last week
- Gromacs Topology Files for common Ionic Liquids☆21Updated 8 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last week