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
- ☆32Nov 4, 2024Updated last year
- ☆23Dec 10, 2024Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆69Sep 10, 2025Updated 11 months 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.
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- code for ZStruct-2☆16Aug 31, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 2 months ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆11Jul 6, 2026Updated last month
- Be a master builder of databases of material properties. Avoid the Kragle.☆70Jul 30, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- ☆23Oct 9, 2025Updated 10 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆16Sep 30, 2024Updated last year
- ☆22Jun 22, 2026Updated last month
- Python program for aggregation and reaction☆23Jul 5, 2026Updated last month
- ☆18Mar 24, 2025Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Updated this week
- 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
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- The Materials Project Workshop Curriculum☆121Mar 1, 2023Updated 3 years ago
- ☆16Jan 22, 2026Updated 6 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 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.
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆80Updated this week
- ☆19Oct 24, 2018Updated 7 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆34Aug 6, 2026Updated last week