Mr. Network is a python reaction-network for molecular systems
☆11Jun 22, 2022Updated 4 years ago
Alternatives and similar repositories for mrnet
Users that are interested in mrnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- ☆34Nov 4, 2024Updated last year
- ☆24Dec 10, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 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.
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆68Sep 10, 2025Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- ☆18Mar 24, 2025Updated last year
- Be a master builder of databases of material properties. Avoid the Kragle.☆70Oct 23, 2026Updated last week
- 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.
- ☆12Aug 14, 2025Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 3 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated last month
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Oct 19, 2026Updated last week
- ☆24Aug 18, 2026Updated 2 months ago
- ☆16Sep 30, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- ☆23Oct 9, 2025Updated last year
- Python program for aggregation and reaction☆25Updated this week
- Building blocks for scientific data pipelines☆44Updated this week
- ARC - Automatic Rate Calculator☆52Updated this week
- ☆16Jan 22, 2026Updated 9 months ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 29, 2020Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Oct 14, 2026Updated 2 weeks ago
- L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.☆13Apr 24, 2012Updated 14 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆133Jun 10, 2026Updated 4 months ago
- The Materials Project Workshop Curriculum☆122Mar 1, 2023Updated 3 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.☆12Sep 6, 2026Updated last month
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week