☆20Feb 13, 2026Updated last month
Alternatives and similar repositories for openCOSMO-RS_cpp
Users that are interested in openCOSMO-RS_cpp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- ☆38Feb 27, 2026Updated 3 weeks ago
- ☆97Feb 13, 2026Updated last month
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Automagically resolve the best structure for molecules across several databases from identifiers☆43Feb 24, 2026Updated last month
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆24Jan 21, 2026Updated 2 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆74Nov 10, 2025Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆75Jun 18, 2025Updated 9 months ago
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆55Sep 3, 2024Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- ☆13Jun 9, 2021Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- notebook repository☆12Jan 17, 2022Updated 4 years ago
- Python Library for Automating Molecular Simulations☆88Mar 17, 2026Updated last week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 6 months ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆18Mar 13, 2026Updated last week
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- ☆10Mar 10, 2022Updated 4 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆273Mar 17, 2026Updated last week
- ☆44Dec 10, 2025Updated 3 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Modular computation tool chain library☆21Mar 4, 2026Updated 3 weeks ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated last year
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 4 months ago
- FeOs - A Framework for Equations of State and Classical Density Functional Theory☆180Updated this week
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- blend molecules!☆41Oct 13, 2025Updated 5 months ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Updated this week
- nanoMINER: Multimodal Information Extraction for Nanomaterials☆28Feb 18, 2025Updated last year
- Ab initio quantum chemistry in Rust from scratch☆15Mar 16, 2026Updated last week
- Python library to determine the point group of molecular geometries☆12May 22, 2025Updated 10 months ago
- Open Source Population Balance Equation Solver☆19Dec 1, 2016Updated 9 years ago
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 6 months ago
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆13Jul 12, 2023Updated 2 years ago