Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning
☆12Oct 19, 2023Updated 2 years ago
Alternatives and similar repositories for atom_by_atom
Users that are interested in atom_by_atom are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Feb 5, 2025Updated last year
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆24Apr 14, 2026Updated 2 weeks ago
- ☆13Mar 17, 2019Updated 7 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆45Feb 5, 2025Updated last year
- S/TEM Automated Nanoparticle Analysis☆30Apr 13, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆24Nov 12, 2024Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆51Apr 19, 2026Updated last week
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 years ago
- ☆16Feb 17, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆13Mar 11, 2025Updated last year
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆22Aug 27, 2024Updated last year
- ☆17Nov 19, 2025Updated 5 months ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Cheminformatic analysis of small molecule type drugs in DrugBank for their ability to form nanoparticles with indocyanine dyes.☆11Apr 30, 2018Updated 7 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.
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- New version of dft-book for Quantum Espresso☆48Mar 23, 2020Updated 6 years ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- Domain-PFP is a self-supervised method to predict protein functions from the domains☆12Nov 1, 2023Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- MeSH Enrichment and Semantic analyses☆12Dec 23, 2025Updated 4 months ago
- streamlit_Extend☆13Jun 21, 2025Updated 10 months ago
- Theory Infused Neural Network☆11Apr 21, 2026Updated last week
- 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.
- ☆11Nov 3, 2019Updated 6 years ago
- ☆15Updated this week
- ☆11Aug 30, 2023Updated 2 years ago
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- An image to ANSI color coded text converter☆35Mar 13, 2016Updated 10 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆117Oct 8, 2024Updated last year