Corresponding dataset and tools for the AdsorbML manuscript.
☆46Feb 5, 2025Updated last year
Alternatives and similar repositories for AdsorbML
Users that are interested in AdsorbML 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
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 4 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.
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆132Feb 5, 2025Updated last year
- FAIR Chemistry's library of machine learning methods for chemistry☆2,189Updated this week
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 4 months ago
- ☆12Nov 3, 2019Updated 6 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆328Aug 25, 2025Updated 10 months ago
- ☆14Feb 8, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆260Jul 12, 2026Updated last week
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆348Apr 10, 2026Updated 3 months ago
- ☆16Jan 22, 2026Updated 5 months ago
- ☆14Mar 17, 2019Updated 7 years ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆55Jun 25, 2026Updated 3 weeks ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆124Oct 8, 2024Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- a python package for simulation☆27Dec 9, 2024Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Updated this week
- 2nd generation of the Deep Potential GENerator☆42Jul 12, 2026Updated last week
- Demo of a FORTRAN program compiled to WebAssembly☆16Feb 15, 2018Updated 8 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Updated this week
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated 2 years ago
- ORB forcefield models from Orbital Materials☆605Jul 9, 2026Updated last week
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 4 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆25Nov 12, 2024Updated last year
- 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.
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Band alignment plotting tool☆27Mar 28, 2025Updated last year
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,281Updated this week
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆37May 12, 2026Updated 2 months ago