BlauGroup / mrnet
Mr. Network is a python reaction-network for molecular systems
☆11Updated 2 years ago
Alternatives and similar repositories for mrnet:
Users that are interested in mrnet are comparing it to the libraries listed below
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆25Updated 6 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- ☆26Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- ☆16Updated 9 months ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated last month
- ☆17Updated last month
- Tools for machine learnt interatomic potentials☆28Updated last week
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- A program to automatically generate volcano plots for catalysis.☆13Updated 5 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 6 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- materials science related animations☆11Updated 3 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 10 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Quick tools for materials chemistry☆17Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 2 weeks ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated last year
- Tracking citations of atomistic simulation engines☆19Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆12Updated 6 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 7 months ago
- ☆10Updated last week
- ☆22Updated 2 years ago