dkratzert / StructureFinder
A crystal structure finder written in PyQt5 and Python3
☆15Updated last month
Related projects ⓘ
Alternatives and complementary repositories for StructureFinder
- ☆19Updated this week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated 8 months ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆15Updated 2 weeks ago
- A Basic Symmetry Module (Python)☆15Updated 4 months ago
- Electronegativity equilibration model for atomic partial charges☆13Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated 2 weeks ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆15Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆17Updated 4 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 2 months ago
- Open Computational Chemistry in C++☆13Updated last week
- Tight Binding Machine Learning Toolkit☆35Updated last week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆19Updated this week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆14Updated 3 weeks ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated last week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆30Updated this week
- Python program for aggregation and reaction☆20Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated 11 months ago
- ☆16Updated last year
- Multipurpose ab initio MD program.☆9Updated this week
- Tracking citations of atomistic simulation engines☆19Updated last week
- ☆17Updated 3 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆15Updated 5 months ago
- Resources for teaching quantum chemistry courses in Bonn☆35Updated 4 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated last year
- A program to automatically generate volcano plots for catalysis.☆12Updated 6 months ago
- Draft for my book about implementing density functional theory☆18Updated 3 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆34Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago