radi0sus / xyz2tabLinks
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
☆37Updated last year
Alternatives and similar repositories for xyz2tab
Users that are interested in xyz2tab are comparing it to the libraries listed below
Sorting:
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- ☆45Updated 5 years ago
- ☆69Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- General purpose tools for high-throughput catalysis☆96Updated 5 months ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Python tools to handle CP2K output files☆42Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- ☆30Updated 2 years ago
- Gromacs to Lammps simulation converter☆86Updated last year
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Generating Deep Potential with Python☆70Updated this week
- Statistical Mechanics on Lattices☆89Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆55Updated last week
- ☆111Updated 3 years ago
- Tutorials on CP2K calculations☆57Updated 3 years ago
- ☆48Updated last week
- Force field for ionic liquids☆68Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆104Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year