lvpp / sigmaLinks
LVPP sigma-profile database + COSMO-SAC parametrizations
☆68Updated last month
Alternatives and similar repositories for sigma
Users that are interested in sigma are comparing it to the libraries listed below
Sorting:
- A Benchmark Implementation of COSMO-SAC☆72Updated 6 months ago
- ☆92Updated 2 months ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last month
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆96Updated last month
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- ☆30Updated 3 weeks ago
- ☆49Updated 3 years ago
- ☆18Updated 3 weeks ago
- ☆36Updated last month
- ☆61Updated 5 months ago
- ☆39Updated 11 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated 3 weeks ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 3 years ago
- Molecular structure optimizer☆128Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- ☆78Updated last year
- Light-weight tight-binding framework☆177Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- ☆54Updated 2 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago