JacksonBurns / py2sambvcaLinks
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆26Updated 3 months ago
Alternatives and similar repositories for py2sambvca
Users that are interested in py2sambvca are comparing it to the libraries listed below
Sorting:
- ORCA Python Interface☆105Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆21Updated 3 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆119Updated 4 months ago
- AI-enhanced computational chemistry☆125Updated last month
- ☆36Updated last month
- tmQM dataset files☆60Updated 9 months ago
- ☆49Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- code for single-ended and double-ended molecular GSM☆64Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆153Updated last month
- ☆78Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- MLP training for molecular systems☆55Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 5 months ago
- Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.☆81Updated 4 years ago
- Light-weight tight-binding framework☆174Updated last week
- Python version of the modified Seminario method code☆16Updated 5 years ago
- ☆91Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆122Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- QM-based enzyme model generation and validation.☆15Updated last week