dkratzert / StructureFinderLinks
A crystal structure finder written in PyQt5 and Python3
☆15Updated 3 weeks ago
Alternatives and similar repositories for StructureFinder
Users that are interested in StructureFinder are comparing it to the libraries listed below
Sorting:
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- A Basic Symmetry Module (Python)☆17Updated 2 months ago
- 2017-09-26 Linux source.☆20Updated 4 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- The TurboGAP code☆21Updated last month
- A real-space DFT code☆16Updated 5 years ago
- Multipurpose ab initio MD program.☆12Updated last month
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆35Updated 3 years ago
- Generate isosurface from density data☆14Updated 8 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 2 years ago
- ☆23Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Open Computational Chemistry in C++☆21Updated last week
- Public releases of the NeuralIL differentiable neural-network force field☆14Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- Library for Crystal Symmetry in Rust☆69Updated this week
- Embedding module for VASP and tools for its use.☆10Updated 11 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year