A fast solid-state NMR spectrum simulation and analysis library.
☆48Sep 22, 2026Updated 2 weeks 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.☆18Sep 30, 2026Updated last week
- ☆24Dec 1, 2019Updated 6 years ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆38Feb 24, 2026Updated 7 months ago
- An introduction to git and version control, initially written for the Part II Computational Physics course at the Cavendish Laboratory.☆10Aug 15, 2025Updated last year
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical f…☆14Nov 19, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A program for the analysis of NMR data.☆31Jun 23, 2024Updated 2 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- Illustrating how to publish battery data☆13May 27, 2025Updated last year
- Building blocks for scientific data pipelines☆44Oct 2, 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.☆33Mar 27, 2025Updated last year
- A Python library for NMR simulation☆29Aug 17, 2026Updated last month
- ☆23May 30, 2025Updated last year
- GAMMA C++ and PyGAMMA wrapped code packages☆12Sep 8, 2025Updated last year
- 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.
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 4 years ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆81Updated this week
- Crsytal simulation tools☆11Updated this week
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆43Sep 23, 2026Updated 2 weeks ago
- This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.☆13Feb 22, 2022Updated 4 years ago
- Python package for processing NMR Spectra☆11Jun 23, 2021Updated 5 years ago
- A Python module for processing NMR spectra.☆41Aug 29, 2026Updated last month
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- 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.
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- ☆13Nov 5, 2020Updated 5 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆21Jan 29, 2026Updated 8 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆72Mar 27, 2023Updated 3 years ago
- An open-source, low-frequency NMR spectrometer for research and education☆26Oct 2, 2026Updated last week
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Sep 13, 2020Updated 6 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆11Jul 15, 2024Updated 2 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆18Sep 29, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- macromolecular structure files (.pdb/.mmCIF) as pandas DataFrames☆10Jul 20, 2026Updated 2 months ago
- A universal file format for gas adsorption experiments☆22Aug 24, 2026Updated last month
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- datalab is a place to store experimental data and the connections between them.☆101Updated this week
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 10 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Prediction molecular structure from NMR spectra☆49Mar 19, 2024Updated 2 years ago