{"repo":"lvpp/sigma","free":true,"listed":false,"github":"https://github.com/lvpp/sigma","clone":"git clone https://github.com/lvpp/sigma.git","description":"LVPP sigma-profile database","language":"Python","stars":79,"topics":["cosmo","sigma","database","gamess","cosmo-sac","cosmo-rs","f-sac","unifac","activity","model"],"license":"MIT","category":"databases-storage","readme_excerpt":"LVPP sigma-profile database This is the LVPP sigma-profile database for COSMO-based models. It currently contains: - Ready to use COSMO surface charge densities for more than 2500 molecules . - COSMO-SAC parametrizations for different variants. - Optimized gas phase geometries . In the latest version, COSMO surface charge densities are computed with NWChem. Previous versions used GAMESS and MOPAC. You will still need JCOSMO or other software to actually compute activity coefficients or other properties with models like COSMO-RS or COSMO-SAC. Citing We kindly ask you to cite this work as: \"LVPP sigma-profile database\", DOI:10.5281/zenodo.3613785 \"Recent Improvements to the NWChem COSMO Module\", R. de P. Soares, D. Mejía-Rodriguez, and E. Aprà (2025), J Chem. Theory and Comput. \"An open and extensible sigma-profile database for COSMO-based models\", F. Ferrarini, G. B. Flores, A. R. Muniz, and R. de P. Soares (2018), AIChE J. Using The processed database is made available in ZIP files, check the releases. Just download one of the release files, uncompress and look for the molecule you need. JCOSMO can be used to view the 3D apparent surface charge densities, sigma-profiles, phase equilibrium calculations and more. Extending the database There are different methods to extend the database. Ask LVPP to add new molecules Just create and new issue and describe the molecules you need that are missing. If possible, also attach a 3D mol file for each molecule you want added. It can take","default_branch":null,"files":null,"tree":[],"storefront":"/r/lvpp","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/lvpp/sigma/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}