radi0sus / xyz2tabView external linksLinks
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
☆37Feb 22, 2024Updated last year
Alternatives and similar repositories for xyz2tab
Users that are interested in xyz2tab are comparing it to the libraries listed below
Sorting:
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Aug 18, 2025Updated 5 months ago
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- Plots absorption spectra from from ORCA output files☆20Oct 2, 2024Updated last year
- for Quantum Crystallography☆27Dec 10, 2025Updated 2 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated this week
- ☆46Jun 15, 2020Updated 5 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Feb 6, 2025Updated last year
- Website documentation for the VeloxChem program.☆15Oct 21, 2025Updated 3 months ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- The core of the SEAMM environment and graphical interface.☆14Oct 22, 2025Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Oct 21, 2024Updated last year
- ☆19Updated this week
- FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version☆28Nov 13, 2024Updated last year
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆19Jun 19, 2023Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Dec 1, 2025Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated this week
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 4 months ago
- Open Computational Chemistry in C++☆21Feb 1, 2026Updated 2 weeks ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Sep 24, 2025Updated 4 months ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last week
- 2017-09-26 Linux source.☆21Dec 28, 2021Updated 4 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Dec 11, 2025Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Feb 6, 2020Updated 6 years ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Feb 6, 2026Updated last week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆22Mar 7, 2025Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- A simple X11 molecular viewer☆20Oct 19, 2025Updated 3 months ago
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated last week
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆23Mar 13, 2025Updated 11 months ago
- Implementation of a machine learned density functional☆36Jun 17, 2024Updated last year