Anselmoo / spectrafit
📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
☆26Updated this week
Related projects ⓘ
Alternatives and complementary repositories for spectrafit
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆25Updated this week
- Machine Learned Interatomic Potential Tools☆19Updated this week
- Python tools for quantum chemical calculations☆17Updated 10 months ago
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆20Updated this week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆30Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆9Updated 3 years ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆23Updated this week
- Data structures, algorithms, and parsing for crystallography☆43Updated last week
- A package for plotting and manipulating 1D spectra☆10Updated 3 months ago
- Multi-Threaded Bader Charge Partitioning☆13Updated 10 months ago
- This is a mirror. Please check our main website on gitlab.☆24Updated this week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆15Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 6 months ago
- Julia Bindings for Atomic Simulation Environment☆34Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆15Updated this week
- plug-n-play black box optimizer for high-throughput computing☆43Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆44Updated this week
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆11Updated 2 months ago
- Finite element methods for electronic structure calculations on small systems☆34Updated 2 weeks ago
- Soprano - a Python library to crack crystals!☆9Updated last month
- More efficient and faster version of pyscal☆18Updated 2 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated last year
- A modular electronic structure theory code☆20Updated 6 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 3 weeks ago
- A Basic Symmetry Module (Python)☆15Updated 5 months ago
- ☆11Updated 11 months ago
- A julia package for the manipulation of crystal net representations and topology☆40Updated 3 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆24Updated 2 years ago