Alternatives and similar repositories for QCxMS

Users that are interested in QCxMS are comparing it to the libraries listed below

• grimme-lab / QCxMS2

  View on GitHub
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆23Sep 5, 2025Updated 5 months ago
• idslme / IDSL.IPA

  View on GitHub
  Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…
  ☆15Jun 1, 2023Updated 2 years ago
• pnnl / deimos

  View on GitHub
  ☆37Dec 15, 2025Updated last month
• grimme-lab / xtb_docs

  View on GitHub
  ☆36Nov 11, 2025Updated 3 months ago
• tipputa / MS-LIMA-Standard

  View on GitHub
  Mass spectral library manager
  ☆13Apr 9, 2020Updated 5 years ago
• danielatrivella / NP3_MS_Workflow

  View on GitHub
  A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis
  ☆15Jan 7, 2026Updated last month
• zorkzou / UniMoVib

  View on GitHub
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Jul 28, 2025Updated 6 months ago
• neilswainston / FragGenie

  View on GitHub
  ☆15Jun 3, 2021Updated 4 years ago
• openrsp / openrsp

  View on GitHub
  OpenRSP: open-ended response theory.
  ☆16Aug 16, 2020Updated 5 years ago
• ferchault / APDFT

  View on GitHub
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Jul 6, 2023Updated 2 years ago
• grimme-lab / mctc-lib

  View on GitHub
  Modular computation tool chain library
  ☆21Feb 5, 2026Updated last week
• grimme-lab / orca.vim

  View on GitHub
  Syntax highlighting for Orca input files in vim
  ☆15Aug 29, 2022Updated 3 years ago
• grimme-lab / qc2-teaching

  View on GitHub
  Resources for teaching quantum chemistry courses in Bonn
  ☆42Jul 23, 2025Updated 6 months ago
• YuanyueLi / FlashEntropySearch

  View on GitHub
  Flash entropy search
  ☆16Sep 24, 2023Updated 2 years ago
• madeleineernst / pyMolNetEnhancer

  View on GitHub
  ☆20Jul 12, 2023Updated 2 years ago
• muccg / mastr-ms

  View on GitHub
  Metabolomics experimental design, sample metadata configuration, and sample data acquisition.
  ☆11Jun 28, 2018Updated 7 years ago
• cp-paw / cp-paw

  View on GitHub
  Main repository for the CP-PAW code
  ☆11Nov 4, 2025Updated 3 months ago
• PHOTOX / ABIN

  View on GitHub
  Multipurpose ab initio MD program.
  ☆12Jan 1, 2026Updated last month
• alexandrovteam / curatr

  View on GitHub
  ☆14Dec 27, 2022Updated 3 years ago
• grimme-lab / enso

  View on GitHub
  energetic sorting of conformer rotamer ensembles
  ☆10Sep 12, 2022Updated 3 years ago
• gggraca / MetaboAnnotatoR

  View on GitHub
  Package to perform annotations of features from LC-MS All-ion fragmentation (AIF) metabolomics datasets
  ☆13Jan 30, 2026Updated 2 weeks ago
• tblite / tblite

  View on GitHub
  Light-weight tight-binding framework
  ☆184Dec 17, 2025Updated last month
• dftd4 / tad-dftd4

  View on GitHub
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Jan 19, 2026Updated 3 weeks ago
• pattilab / DecoID

  View on GitHub
  Metabolomics software for database-assisted deconvolution of MS/MS spectra
  ☆19Jan 24, 2024Updated 2 years ago
• YuanyueLi / EntropySearch

  View on GitHub
  Search spectral library with entropy similarity
  ☆21Apr 21, 2025Updated 9 months ago
• secimTools / SECIMTools

  View on GitHub
  A set of metabolomics tools for use in Galaxy
  ☆11Sep 2, 2022Updated 3 years ago
• fhanau / mspack

  View on GitHub
  C++ lossless and lossy mass spectrometry compression
  ☆13Sep 16, 2021Updated 4 years ago
• stanstrup / PredRet

  View on GitHub
  Shiny app for retention time prediction
  ☆10Dec 1, 2025Updated 2 months ago
• grimme-lab / std2

  View on GitHub
  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 3 months ago
• mtzgroup / chemcloud-client

  View on GitHub
  Python client for TeraChem Cloud
  ☆13Jun 19, 2025Updated 7 months ago
• grimme-lab / gcp

  View on GitHub
  Geometrical Counter-Poise Correction
  ☆13Nov 19, 2024Updated last year
• stanstrup / QC4Metabolomics

  View on GitHub
  QC systems for metabolomics studies
  ☆11Sep 17, 2025Updated 4 months ago
• CrawfordGroup / MLQM

  View on GitHub
  Machine-learning quantum mechanics
  ☆10Sep 17, 2020Updated 5 years ago
• insilichem / garleek

  View on GitHub
  QM/MM interfacing in Python
  ☆10Feb 12, 2019Updated 7 years ago
• thejonaslab / rassp-public

  View on GitHub
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆25Jan 25, 2023Updated 3 years ago
• aberHRML / classyfireR

  View on GitHub
  R Interface to the ClassyFire REST API
  ☆12Feb 21, 2025Updated 11 months ago
• lijikun / orca-linux-deployment

  View on GitHub
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Jan 14, 2026Updated last month
• computational-chemical-biology / ChemWalker

  View on GitHub
  ☆11Jun 12, 2024Updated last year
• kruvelab / MS2Tox

  View on GitHub
  MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS
  ☆16Jan 8, 2026Updated last month