☆122Sep 29, 2026Updated last week
Alternatives and similar repositories for openCOSMO-RS_py
Users that are interested in openCOSMO-RS_py are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆45Jul 20, 2026Updated 2 months ago
- ☆28Jun 9, 2026Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆91Jul 3, 2026Updated 3 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- ☆17Mar 14, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- LVPP sigma-profile database☆79Sep 30, 2026Updated last week
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆26Jan 21, 2026Updated 8 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆36Sep 30, 2026Updated last week
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- Automagically resolve the best structure for molecules across several databases from identifiers☆50Sep 19, 2026Updated 2 weeks ago
- ☆14Oct 16, 2022Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated last year
- A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation☆86Sep 29, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆57Sep 3, 2024Updated 2 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆177Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated 2 months ago
- ☆14May 9, 2024Updated 2 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆294Oct 2, 2026Updated last week
- Molecular Orbital PACkage☆186Aug 10, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆47Dec 10, 2025Updated 9 months ago
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆99Sep 21, 2026Updated 2 weeks ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated last month
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- ☆110Dec 10, 2025Updated 9 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 6 years ago
- Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.☆58May 20, 2026Updated 4 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆210May 14, 2026Updated 4 months ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆15Jul 28, 2022Updated 4 years ago
- Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities☆38Sep 23, 2026Updated 2 weeks ago