Machine Learning for Catalysis
☆20May 25, 2023Updated 3 years ago
Alternatives and similar repositories for ml-catalysis
Users that are interested in ml-catalysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Theory Infused Neural Network☆12Sep 26, 2026Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆15Oct 17, 2020Updated 6 years ago
- Computational High-Entropy Alloy Tools☆11May 1, 2023Updated 3 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- 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.
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- ☆77Mar 19, 2021Updated 5 years ago
- Machine Learning for Catalyst Design and Discovery☆21Jul 9, 2019Updated 7 years ago
- ☆25May 7, 2026Updated 5 months ago
- Multi-view of text and graph☆11Jul 3, 2025Updated last year
- 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 last week
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated last month
- ☆12Nov 3, 2019Updated 6 years ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A curated collection of my personal Linux and macOS configurations, scripts, and themes to optimize productivity, terminal aesthetics, an…☆12Sep 25, 2026Updated last month
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Benchmark of crystal structure prediction algorithms☆16Jun 9, 2025Updated last year
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Oct 19, 2026Updated last week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆16Jul 31, 2026Updated 3 months ago
- A cellular automaton for simulation solid state reactions☆20Updated this week
- Solving Business Use Cases using SQL☆13Sep 6, 2025Updated last year
- Compared different classification and regreesion models performance in scikit-learn by applying them on 20 datasets from UCL website.☆11Jun 21, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆14Mar 17, 2019Updated 7 years ago
- Regression analysis on predicting the temperature of superconducting materials☆10Jan 27, 2019Updated 7 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 8 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆65May 30, 2019Updated 7 years ago
- HONPAS based on SIESTA-4.1.5☆14Jun 18, 2025Updated last year
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated last year
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆13Oct 19, 2023Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Repository for material from the 2022 MC/MD Summer Workshop☆15Jul 12, 2024Updated 2 years 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.
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆29Nov 20, 2025Updated 11 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 6 months ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆17Oct 2, 2026Updated 3 weeks 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
- 根据SciHub CRX改良的油猴脚本SciHub CRX New Generation,助力每一个科研梦(x☆20Dec 29, 2022Updated 3 years ago
- ☆15May 17, 2024Updated 2 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago