πππ¬ SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
β35Aug 11, 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 diagramsβ20Updated this week
- Workflow for CONNectivity preserving Geometry Optimizationβ11Sep 2, 2021Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.β16Oct 2, 2024Updated last year
- pent Extracts Numerical Text -- Mini-language driven parser for structured numerical data in textβ20Oct 28, 2019Updated 6 years ago
- β25Mar 8, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail β’ AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Core-Level Spectroscopy Simulations in Pythonβ45Jun 21, 2026Updated last month
- molecular mechanics optimisationβ18Aug 28, 2023Updated 2 years ago
- An inversion-of-control framework for developing modular scientific software.β13Aug 6, 2026Updated last week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4sβ26Nov 7, 2025Updated 9 months ago
- Transfrormation between Cartesian coordinates and redundant internal coordinatesβ27Jun 2, 2022Updated 4 years ago
- python wrapper for fdmnes data input/outputβ14Feb 16, 2026Updated 5 months ago
- A python program for calculating the mass of XAFS [X-Ray Absorption Fine Structure] samples. The chemical formula parser understands pareβ¦β12Apr 17, 2026Updated 3 months ago
- β23Jun 19, 2026Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysisβ42Aug 6, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Wave-function analysis tool libraryβ28Mar 29, 2026Updated 4 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipeβ29Updated this week
- β12Jul 22, 2026Updated 3 weeks ago
- Quantum Chemistry Teaching Labs and Exercisesβ12Aug 16, 2022Updated 3 years ago
- Registry for Molecular Simulation Packagesβ11Dec 16, 2022Updated 3 years ago
- Libint2 interface to Juliaβ14Sep 10, 2020Updated 5 years ago
- Converts amost every Julia object to CLI commandsβ12Aug 6, 2020Updated 6 years ago
- davidson iterative diagonalizerβ12Jun 30, 2021Updated 5 years ago
- QM/MM interfacing in Pythonβ10Feb 12, 2019Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Lennard-Jones Molecular Dynamics for beginnersβ15Sep 20, 2021Updated 4 years ago
- Generate isosurface from density dataβ14May 21, 2026Updated 2 months ago
- Code generator for simint vectorized integralsβ29Mar 16, 2023Updated 3 years ago
- CP2K containersβ17Aug 19, 2025Updated 11 months ago
- Spin-projected Unrestricted Hartree-Fock programβ10Jul 1, 2026Updated last month
- β11Jun 11, 2026Updated 2 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshopβ14Jul 13, 2023Updated 3 years ago
- CHEM331 - Physical Chemistry Iβ11Dec 4, 2017Updated 8 years ago
- ERKALE -- HF/DFT from Helβ54Jul 29, 2026Updated 2 weeks ago
- GPUs on demand by Runpod - Special Offer Available β’ AdRun AI, ML, and HPC workloads on powerful cloud GPUsβwithout limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- systematic molecular fragmentation by annihilationβ11Nov 11, 2019Updated 6 years ago
- Large-scale Visualization Data Storage in Pythonβ20Jul 27, 2026Updated 2 weeks ago
- ORCA Python Interfaceβ186Updated this week
- OpenRSP: open-ended response theory.β16Aug 16, 2020Updated 5 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to Cβ¦β13Oct 25, 2023Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation modelβ16Jun 15, 2020Updated 6 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectraβ15Updated this week