lvpp / sigma
LVPP sigma-profile database + COSMO-SAC parametrizations
☆58Updated last month
Alternatives and similar repositories for sigma:
Users that are interested in sigma are comparing it to the libraries listed below
- A Benchmark Implementation of COSMO-SAC☆55Updated last month
- ☆58Updated this week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆41Updated 6 years ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Automated reaction pathway search for gas-phase molecules☆50Updated this week
- ☆25Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆55Updated last week
- ARC - Automatic Rate Calculator☆44Updated this week
- ☆31Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆20Updated 3 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- ☆28Updated 5 months ago
- ☆39Updated 2 years ago
- ☆57Updated 2 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆68Updated 2 months ago
- Force field for ionic liquids☆59Updated 5 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆49Updated last year
- Python Library for Automating Molecular Simulations☆67Updated this week
- ☆34Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated this week
- ☆25Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Python API for NIST Chemistry WebBook☆33Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆35Updated 5 months ago
- ☆44Updated 4 months ago
- ☆18Updated last month