ccdc-opensource / dashLinks
A versatile and interactive package for solving crystal structures from powder diffraction data
☆12Updated 3 weeks ago
Alternatives and similar repositories for dash
Users that are interested in dash are comparing it to the libraries listed below
Sorting:
- Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables☆36Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated this week
- A... M... L...☆48Updated 3 years ago
- Gromacs to Lammps simulation converter☆79Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆53Updated last year
- Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles☆10Updated 3 years ago
- ASE density-functional tight-binding calculator☆66Updated 4 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆12Updated 6 years ago
- VMD plugin for manipulating topology information☆36Updated this week
- ☆54Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆90Updated this week
- Python Library for Automating Molecular Simulations☆77Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 6 months ago
- Python Cp2k interface☆95Updated 2 years ago
- A collection of tools for the help with Gaussian 16.☆30Updated 5 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated 3 weeks ago
- ☆68Updated 2 years ago
- Reads crystallographic cif files and simulates diffraction☆62Updated 2 weeks ago
- cp2k postprocessing tools☆68Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago