📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
☆34Mar 23, 2026Updated this week
Alternatives and similar repositories for SpectraFit
Users that are interested in SpectraFit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Jan 19, 2026Updated 2 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- pent Extracts Numerical Text -- Mini-language driven parser for structured numerical data in text☆20Oct 28, 2019Updated 6 years ago
- Core-Level Spectroscopy Simulations in Python☆42Jan 16, 2025Updated last year
- An inversion-of-control framework for developing modular scientific software.☆14Feb 2, 2026Updated last month
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 3 years ago
- A python program for calculating the mass of XAFS [X-Ray Absorption Fine Structure] samples. The chemical formula parser understands pare…☆11Dec 4, 2025Updated 3 months ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated last month
- ☆23Mar 5, 2026Updated 2 weeks ago
- ☆25Mar 8, 2023Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated last month
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Updated this week
- Main repository for the CP-PAW code☆12Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Mar 16, 2026Updated last week
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆17Updated this week
- ☆12Jan 30, 2026Updated last month
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- Spin-projected Unrestricted Hartree-Fock program☆10Aug 25, 2025Updated 7 months ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Registry for Molecular Simulation Packages☆11Dec 16, 2022Updated 3 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Converts amost every Julia object to CLI commands☆12Aug 6, 2020Updated 5 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated 2 weeks ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- CP2K containers☆17Aug 19, 2025Updated 7 months ago
- Large-scale Visualization Data Storage in Python☆20Mar 13, 2026Updated last week
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago