materialsproject / reaction-networkLinks
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
☆109Updated 4 months ago
Alternatives and similar repositories for reaction-network
Users that are interested in reaction-network are comparing it to the libraries listed below
Sorting:
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆105Updated 8 months ago
- AI-enhanced computational chemistry☆93Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆68Updated 3 weeks ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆78Updated this week
- ☆50Updated 9 months ago
- molSimplify code☆190Updated 2 weeks ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆145Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆123Updated last week
- Force field for ionic liquids☆64Updated 3 weeks ago
- A collection of Nerual Network Models for chemistry☆142Updated last week
- Molecular structure optimizer☆120Updated 2 years ago
- ☆80Updated this week
- The course materials for "Machine Learning in Chemistry 101"☆78Updated 4 years ago
- ☆46Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆148Updated 11 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- train and use graph-based ML models of potential energy surfaces☆97Updated last week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆64Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- ☆54Updated 4 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆110Updated 5 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆146Updated 9 months ago