TUHH-TVT / openCOSMO-RS_pyLinks
☆84Updated 4 months ago
Alternatives and similar repositories for openCOSMO-RS_py
Users that are interested in openCOSMO-RS_py are comparing it to the libraries listed below
Sorting:
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆105Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆27Updated 6 months ago
- A Benchmark Implementation of COSMO-SAC☆67Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Light-weight tight-binding framework☆160Updated last month
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆85Updated 3 months ago
- tmQM dataset files☆54Updated 6 months ago
- ORCA Python Interface☆86Updated this week
- ☆48Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year
- ☆61Updated 2 months ago
- ☆72Updated 9 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- ☆35Updated 3 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆148Updated 3 weeks ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- Python Library for Automating Molecular Simulations☆85Updated last week
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year