MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy
☆60Mar 20, 2026Updated 2 months ago
Alternatives and similar repositories for EasySpin
Users that are interested in EasySpin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python code for solving the tight-binding mean field Hubbard hamiltonian☆13Jun 4, 2023Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 4 months ago
- Plane Wave Density Functional Theory Code for the GPU☆12Jan 23, 2015Updated 11 years ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆20Updated this week
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆15May 3, 2025Updated last year
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- On-the-fly generator of space-group irreducible representations☆57Updated this week
- A crystal structure finder written in PyQt5 and Python3☆15May 12, 2026Updated last week
- Simulation of ODMR spectra for Nitrogen Vacancy ensembles☆14Jan 9, 2023Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and cryst…☆12Dec 30, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An interface for generating simple crystal structures for molecular dynamics simulations.☆17Aug 25, 2025Updated 8 months ago
- Implementation of a fast exponential matrix for large matrices (full and sparse)☆32Mar 8, 2022Updated 4 years ago
- Reverse Monte Carlo refinement of diffuse scattering from single crystals☆11Sep 20, 2023Updated 2 years ago
- In this repository, we will summarise the procedure of theoretical simulation in electrocatalytic system, it will be a huge task, but it …☆14Feb 23, 2021Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 9 months ago
- A library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone.☆17Nov 11, 2025Updated 6 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆27Jan 22, 2026Updated 3 months ago
- ☆15Oct 9, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10May 12, 2026Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- A simple X11 molecular viewer☆24Mar 22, 2026Updated last month
- for Quantum Crystallography☆28Apr 27, 2026Updated 3 weeks ago
- Public repository for the MATLAB code to compute band structures and other properties of twisted multilayer TMDs☆15Oct 31, 2024Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55May 7, 2026Updated last week
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- Public repository for stochastic network simulations of COVID19 dynamics☆12Apr 6, 2021Updated 5 years ago
- Automatic materials characterization of infrared spectra using convolutional neural networks☆16Aug 28, 2023Updated 2 years ago
- A Julia wrapper of iminuit. iminuit is a Python interface to the C++ version of the function minimization and error analysis package MINU…☆19Apr 6, 2024Updated 2 years ago
- AvsInpaint plugin for Avisynth☆15Oct 25, 2021Updated 4 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆101Feb 11, 2025Updated last year