A fast solid-state NMR spectrum simulation and analysis library.
☆45Dec 15, 2025Updated 5 months ago
Alternatives and similar repositories for mrsimulator
Users that are interested in mrsimulator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Dec 10, 2025Updated 5 months ago
- ☆23Dec 1, 2019Updated 6 years ago
- An introduction to git and version control, initially written for the Part II Computational Physics course at the Cavendish Laboratory.☆10Aug 15, 2025Updated 9 months ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆38Feb 24, 2026Updated 2 months ago
- A program for the analysis of NMR data.☆29Jun 23, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Illustrating how to publish battery data☆13May 27, 2025Updated 11 months ago
- Building blocks for scientific data pipelines☆43May 11, 2026Updated last week
- nmrML is an open mark-up language for NMR data. This is the official repository for development of the nmrML schema and NMR ontology.☆32Mar 27, 2025Updated last year
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- A Python library for NMR simulation☆27Jan 15, 2024Updated 2 years ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆42Mar 27, 2026Updated last month
- GAMMA C++ and PyGAMMA wrapped code packages☆11Sep 8, 2025Updated 8 months ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆76Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 6 months ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Feb 22, 2022Updated 4 years ago
- Prediction molecular structure from NMR spectra☆46Mar 19, 2024Updated 2 years ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- Crsytal simulation tools☆10Updated this week
- Python package for processing NMR Spectra☆11Jun 23, 2021Updated 4 years ago
- A Python module for processing NMR spectra.☆38Mar 20, 2026Updated 2 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- datalab is a place to store experimental data and the connections between them.☆85Updated this week
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆66Mar 27, 2023Updated 3 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆21Jan 29, 2026Updated 3 months ago
- ☆13Nov 5, 2020Updated 5 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- A universal file format for gas adsorption experiments☆22May 5, 2026Updated 2 weeks 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.
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- A data-driven method combining symbolic regression and compressed sensing toward accurate & interpretable models.☆23Sep 9, 2021Updated 4 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Set of scripts for working with Topas☆16Apr 16, 2025Updated last year
- A module for working with NMR data in Python☆264Feb 9, 2026Updated 3 months ago