qcscine / sparrowLinks
☆86Updated last year
Alternatives and similar repositories for sparrow
Users that are interested in sparrow are comparing it to the libraries listed below
Sorting:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆82Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆103Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- code for single-ended and double-ended molecular GSM☆63Updated last month
- tmQM dataset files☆54Updated 6 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- ☆60Updated 3 weeks ago
- ☆61Updated 2 months ago
- ☆51Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆96Updated 2 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆103Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Light-weight tight-binding framework☆159Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- eChem: Jupyter book on theoretical chemistry☆108Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- ORCA Python Interface☆86Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆42Updated last year
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆21Updated last year