Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
☆32Mar 1, 2026Updated this week
Alternatives and similar repositories for SEQCROW
Users that are interested in SEQCROW are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Updated this week
- Plots absorption spectra from from ORCA output files☆20Oct 2, 2024Updated last year
- Website documentation for the VeloxChem program.☆16Oct 21, 2025Updated 4 months ago
- GNN models and Datasets for Halogen BDEs☆13Nov 2, 2023Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 4 months ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated 3 weeks ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Feb 24, 2026Updated last week
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 4 months ago
- JupyterLab extension for py3Dmol☆22Jan 2, 2022Updated 4 years ago
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- Screen interactions with AlphaFold Multimer☆13Mar 10, 2025Updated 11 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 7 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- The core of the SEAMM environment and graphical interface.☆14Updated this week
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Compilation of libraries and applications made easy☆10Feb 25, 2026Updated last week
- ☆12Jan 30, 2026Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆34Feb 20, 2026Updated last week
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- Materials for 0.5-day MDAnalysis workshops☆14Jul 25, 2025Updated 7 months ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 7 years ago
- ☆19Jun 19, 2019Updated 6 years ago