A program to automatically generate volcano plots for catalysis.
☆15Dec 6, 2024Updated last year
Alternatives and similar repositories for volcanic
Users that are interested in volcanic are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 4 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 9 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 5 years ago
- Material of the seminar "Julia for Materials Modelling"☆31Jun 23, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- ☆18Mar 24, 2025Updated last year
- A LaTeX template pack for ieeetran, sigchi, acm-sig-alternate, llncs2e, baposter, nccr-poster and beamer☆20Sep 17, 2019Updated 7 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆25Sep 14, 2026Updated last week
- A reinforcement learning library for material and molecule optimization☆33Apr 4, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆21Jul 19, 2026Updated 2 months ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- A simple X11 molecular viewer☆25Sep 15, 2026Updated last week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Jun 11, 2026Updated 3 months ago
- New version of dft-book for Quantum Espresso☆48Mar 23, 2020Updated 6 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆22Jun 28, 2024Updated 2 years ago
- ☆14Jul 24, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆31Jul 12, 2026Updated 2 months ago
- Python wrappers for the FirecREST API☆12Updated this week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆13Jun 4, 2025Updated last year
- ☆26Dec 15, 2025Updated 9 months ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆27Jul 23, 2024Updated 2 years ago
- ☆15Aug 3, 2026Updated last month
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆27Nov 12, 2024Updated last year
- 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.
- A general linear model for microkinetic catalytic systems.☆10Updated this week
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- ☆23Jan 25, 2023Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Text-based modeling of materials.☆38Aug 14, 2026Updated last month