grimme-lab / ensoLinks
energetic sorting of conformer rotamer ensembles
☆10Updated 3 years ago
Alternatives and similar repositories for enso
Users that are interested in enso are comparing it to the libraries listed below
Sorting:
- Light-weight tight-binding framework☆184Updated last month
- ☆36Updated 3 months ago
- code for single-ended and double-ended molecular GSM☆65Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated 2 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- ☆95Updated 3 months ago
- ☆80Updated last year
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- Python version of the modified Seminario method code☆16Updated 5 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆128Updated 6 months ago
- Molecular structure optimizer☆130Updated 3 years ago
- ORCA Python Interface☆118Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated last week
- Tool to calculate the root mean square deviation between molecular structures☆11Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago
- Force field for ionic liquids☆72Updated last month
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- tmQM dataset files☆64Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Updated 3 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Updated this week
- Automated Monte Carlo Conformational Searching with Python☆17Updated 5 years ago
- ☆52Updated 3 years ago