Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers for microkinetic modelling.
☆95Sep 28, 2026Updated last month
Alternatives and similar repositories for care
Users that are interested in care are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 7 months ago
- Chemical intuition for surface science in a package.☆64May 8, 2026Updated 5 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆27Nov 12, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated 2 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 3 months 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.
- ☆24Aug 23, 2026Updated 2 months ago
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆26Updated this week
- Take the pain out of installing and running machine-learning interatomic potentials: every major MLIP in one registry, set up, verified a…☆20Oct 19, 2026Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 8 months ago
- ☆98Apr 16, 2025Updated last year
- Basis set files for the q-vSZPs basis set and its non-adaptive variant (qavg-vSZPs) together with guidelines how to use them.☆12Jul 7, 2026Updated 3 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Oct 19, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆11Jan 31, 2025Updated last year
- 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
- LLM-agent for catalyst research☆10Jun 12, 2025Updated last year
- A python library for calculating materials properties from the PES☆157Updated this week
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆20Oct 23, 2025Updated last year
- ☆82Oct 8, 2024Updated 2 years ago
- ☆11Oct 16, 2026Updated 2 weeks ago
- ASE interface for fully constant potential with VASP☆46Oct 14, 2024Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆187Sep 2, 2026Updated 2 months 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.
- The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOST…☆27Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 3 months ago
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- The Beginner's Guide to Digital Chemistry☆21Nov 3, 2025Updated last year
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆33Feb 14, 2025Updated last year
- ML potentials via transfer learning☆31Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆41Oct 15, 2026Updated 2 weeks ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 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.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Oct 26, 2026Updated last week
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- General purpose tools for high-throughput catalysis☆107May 20, 2025Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆43Mar 9, 2026Updated 7 months ago
- A python package for efficient conformer sampling for transition states☆31Oct 19, 2026Updated 2 weeks ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 6 months ago