Anselmoo / spectrafitLinks
πππ¬ SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
β29Updated this week
Alternatives and similar repositories for spectrafit
Users that are interested in spectrafit are comparing it to the libraries listed below
Sorting:
- Core components of the pyiron integrated development environment (IDE) for computational materials scienceβ21Updated last week
- Python tools for quantum chemical calculationsβ17Updated last year
- βοΈ A Python library and a command-line tool that creates input files for computational chemistry packagesβ17Updated 5 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Libraryβ17Updated 7 months ago
- A JupyterLab launcher extension to view the molecular orbitals.β18Updated 8 months ago
- A package for plotting and manipulating 1D spectraβ11Updated 10 months ago
- Machine Learned Interatomic Potential Toolsβ23Updated this week
- β15Updated last week
- A modular electronic structure theory codeβ21Updated 6 years ago
- β11Updated last year
- Finite element methods for electronic structure calculations on small systemsβ38Updated last month
- plug-n-play black box optimizer for high-throughput computingβ50Updated 2 years ago
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cellsβ16Updated 6 years ago
- use interpretable machine learning to explain chemical reactionsβ13Updated 3 years ago
- Molecular and crystal electromagnetic propertiesβ19Updated last month
- This is a mirror. Please check our main website on gitlab.β29Updated 3 weeks ago
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew β¦β20Updated 2 years ago
- gammcor codeβ11Updated 3 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.β26Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials dataβ21Updated 4 years ago
- quantum chemistry common driver and databasesβ17Updated 2 years ago
- Tools related to X-ray absorption spectroscopy (XAS)β19Updated 11 months ago
- Python input file generators for Avogadro 2β13Updated 4 months ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.β27Updated last week
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ15Updated last year
- π§° A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry packageβ8Updated 3 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.β32Updated 2 years ago
- Electronegativity equilibration model for atomic partial chargesβ18Updated last month
- Data structures, algorithms, and parsing for crystallographyβ49Updated 4 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Sciencβ¦β27Updated last week