chrisjsewell / PyGaussLinks
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
☆26Updated 3 years ago
Alternatives and similar repositories for PyGauss
Users that are interested in PyGauss are comparing it to the libraries listed below
Sorting:
- Python Library for Automating Molecular Simulations☆86Updated last week
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- ☆62Updated 3 months ago
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- Molecular structure optimizer☆126Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Light-weight tight-binding framework☆165Updated 2 months ago
- ☆86Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- ORCA Python Interface☆94Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 4 months ago
- tmQM dataset files☆56Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆63Updated last week
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated last year
- ☆87Updated last week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆80Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated last week
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- ☆36Updated last week