Plots IR spectra from from ORCA output files
☆22May 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for orca_ir
Users that are interested in orca_ir are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated 2 weeks ago
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆37May 17, 2026Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 9 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Qt MongoDB desktop cheminformatics application - this project is no longer active☆17Jul 2, 2015Updated 10 years ago
- ORCA Python Interface☆163May 21, 2026Updated last week
- Baseline correction, smoothing, processing and plotting of Raman spectra☆29May 1, 2026Updated 3 weeks ago
- GAMESS wrapper for Python☆49Nov 14, 2025Updated 6 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- ☆17Jul 8, 2021Updated 4 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 10 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆20Oct 15, 2025Updated 7 months ago
- ☆79Dec 15, 2025Updated 5 months ago
- ☆27Feb 23, 2026Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆22Sep 24, 2025Updated 8 months ago
- Tools for machine learnt interatomic potentials☆46Apr 27, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- A backend web service provides NMR/IR/MS processing for jcamp/RAW/mzML files.☆16May 18, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 7 months ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆182May 14, 2026Updated 2 weeks ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Apr 27, 2026Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 10 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Github repository for "Big Data in Astrophysics" - Spring 2021☆15Apr 26, 2021Updated 5 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆118Apr 19, 2026Updated last month
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13May 22, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 7 months ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year