chrisjsewell / PyGauss
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
☆26Updated 2 years ago
Alternatives and similar repositories for PyGauss:
Users that are interested in PyGauss are comparing it to the libraries listed below
- MDAnalysis wrapper around Packmol☆29Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Dihedral scanner with wavefront propagation☆32Updated 10 months ago
- ☆57Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Molecular structure optimizer☆115Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- MLP training for molecular systems☆42Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- ☆62Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Flexible storage of chemical topology for molecular simulation☆54Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- ☆18Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- tmQM dataset files☆47Updated 6 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Python Library for Automating Molecular Simulations☆69Updated this week