Quick Reaction Coordinate: normal mode displacement of transition structures
☆41Mar 3, 2026Updated 2 weeks ago
Alternatives and similar repositories for pyQRC
Users that are interested in pyQRC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆157Feb 23, 2026Updated 3 weeks ago
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆130Feb 11, 2026Updated last month
- molecular point group symmetry lib☆16Dec 11, 2024Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆64Mar 27, 2023Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 weeks ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆59Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last month
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆34Mar 13, 2026Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Mar 11, 2026Updated last week
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆123Updated this week
- Multipurpose ab initio MD program.☆12Updated this week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 6 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated last month
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- 📝 Easily convert Digital Object Identifier (DOI) and Uniform Resource Locator (URL) to BibTeX and DOI to plain text.☆38Apr 28, 2023Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- ☆23Mar 5, 2026Updated 2 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆397Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago