Anselmoo / spectrafitLinks
πππ¬ SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
β32Updated this week
Alternatives and similar repositories for spectrafit
Users that are interested in spectrafit are comparing it to the libraries listed below
Sorting:
- Data structures, algorithms, and parsing for crystallographyβ51Updated 9 months ago
- This is a mirror. Please check our main website on gitlab.β28Updated last week
- Python tools for quantum chemical calculationsβ20Updated last year
- A research-grade quantum chemistry program written in Juliaβ66Updated 4 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Libraryβ17Updated 2 months ago
- A python-solver for Tanabe-Sugano and energy-correlation diagramsβ18Updated last month
- A package for plotting and manipulating 1D spectraβ12Updated last year
- plug-n-play black box optimizer for high-throughput computingβ51Updated 2 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSOβ17Updated last month
- funsies is a lightweight workflow engine π§β41Updated 4 years ago
- Finite element methods for electronic structure calculations on small systemsβ41Updated this week
- Set of quantum chemistry programs and librariesβ44Updated 4 years ago
- Up-scale python functions for high-performance computing (HPC)β53Updated last week
- Library for Greenβs function based electronic structure theory calculationsβ28Updated 5 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics inβ¦β29Updated 4 years ago
- Soprano - a Python library to crack crystals!β12Updated last month
- Modular computation tool chain libraryβ19Updated last month
- A modular electronic structure theory codeβ21Updated 7 years ago
- βοΈπ Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.β56Updated last week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.β34Updated 2 years ago
- Workflow management for signac-managed data spaces.β48Updated 3 months ago
- Algorithms for fast alignment of structures in finite and periodic systems.β14Updated 3 years ago
- Quantum Chemistry course resources available on github and other platformsβ53Updated last year
- Visualization and editing of periodic molecular structure files.β26Updated 6 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.β46Updated this week
- A Julia package for fitting the equation of state of solids, and moreβ14Updated last month
- β29Updated last month
- Material of the seminar "Julia for Materials Modelling"β30Updated 2 years ago
- A JupyterLab launcher extension to view the molecular orbitals.β19Updated last year
- βοΈ A Python library and a command-line tool that creates input files for computational chemistry packagesβ17Updated 6 years ago