patonlab / GoodVibesLinks
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
☆153Updated 2 months ago
Alternatives and similar repositories for GoodVibes
Users that are interested in GoodVibes are comparing it to the libraries listed below
Sorting:
- Light-weight tight-binding framework☆183Updated last month
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- ☆78Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- automated reaction profile generation☆196Updated 2 weeks ago
- ORCA Python Interface☆114Updated this week
- Conversion tool for molecular simulations☆221Updated 2 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Molecular structure optimizer☆130Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆292Updated last month
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- code for single-ended and double-ended molecular GSM☆65Updated this week
- ☆93Updated 3 months ago
- Python Library for Automating Molecular Simulations☆88Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆114Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- molSimplify code☆209Updated last week
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- the simple alchemistry library☆232Updated last week
- Gromacs to Lammps simulation converter☆89Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆119Updated 2 months ago
- ☆36Updated 2 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Updated 2 weeks ago
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- Molecular Orbital PACkage☆167Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆158Updated last week
- AI-enhanced computational chemistry☆131Updated last month