Quick Reaction Coordinate: normal mode displacement of transition structures
☆45Sep 27, 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☆24Sep 30, 2026Updated last week
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 7 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆177Updated this week
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆32Jul 12, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆19Aug 14, 2024Updated 2 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- molecular point group symmetry lib☆21May 25, 2026Updated 4 months ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆72Mar 27, 2023Updated 3 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆64Oct 2, 2026Updated last week
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated 2 weeks ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆133Sep 28, 2026Updated last week
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Sep 26, 2026Updated 2 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 4 months ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 3 months ago
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated 2 weeks ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- A python package for efficient conformer sampling for transition states☆30Sep 29, 2026Updated last week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated 3 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Oct 1, 2026Updated last week
- Repository for all summer program related programs☆49Jul 24, 2026Updated 2 months ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 2 months ago
- ☆27Dec 15, 2025Updated 9 months ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 months ago