radi0sus / xyz2tabLinks
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
☆36Updated last year
Alternatives and similar repositories for xyz2tab
Users that are interested in xyz2tab are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 4 months ago
- A... M... L...☆49Updated 3 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Force field for ionic liquids☆65Updated last month
- A Python library and command line interface for automated free energy calculations☆79Updated last week
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆98Updated this week
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- Gromacs to Lammps simulation converter☆80Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated this week
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A collection of tools for the help with Gaussian 16.☆30Updated 5 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆79Updated last week
- GPU Monte Carlo Simulation Code with a taste of RASPA☆62Updated 2 months ago
- Generating Deep Potential with Python☆67Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆106Updated 8 months ago
- Band structure unfolding made easy!☆53Updated last week
- cp2k postprocessing tools☆68Updated 3 weeks ago
- ☆41Updated 6 years ago
- ☆54Updated 4 years ago
- ☆59Updated 6 months ago