Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
☆23Sep 5, 2025Updated 6 months ago
Alternatives and similar repositories for QCxMS2
Users that are interested in QCxMS2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mindless molecule generator in a Python package.☆40Jan 22, 2026Updated 2 months ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 7 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Modular computation tool chain library☆21Mar 4, 2026Updated 3 weeks ago
- Dynamic Radii Adjustment for COntinuum Solvation☆18Aug 22, 2025Updated 7 months ago
- 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.
- ☆97Feb 13, 2026Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆131Feb 11, 2026Updated last month
- Set of Galaxy tool wrappers developed at RECETOX☆13Mar 11, 2026Updated 2 weeks ago
- ☆20Feb 13, 2026Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated last month
- energetic sorting of conformer rotamer ensembles☆10Sep 12, 2022Updated 3 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆24Updated this week
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Efficient And Fully Differentiable Extended Tight-Binding☆122Mar 16, 2026Updated last week
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- ☆53Jul 13, 2022Updated 3 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆104Nov 4, 2025Updated 4 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 5 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- ☆16Jul 20, 2022Updated 3 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 3 weeks ago
- Modular deep learning framework for chemical reactions☆63Jan 13, 2026Updated 2 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 2 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Pre-processing of mass spectrometry-based metabolomics data with quantification and identification based on MS1 and MS2 data.☆25Jun 3, 2025Updated 9 months ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 4 months ago
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last month
- 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.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Machine Learning dataset splitting for life sciences.☆36Jul 3, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Light-weight tight-binding framework☆190Dec 17, 2025Updated 3 months ago
- A package to process electrochemical results from atomistic simulations.☆16Jul 14, 2025Updated 8 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month