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☆13Oct 19, 2023Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Surface segregation using Deep Reinforcement Learning☆13Aug 30, 2021Updated 5 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- 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
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- ☆12Nov 3, 2019Updated 6 years ago
- ☆15Feb 8, 2022Updated 4 years ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆332Aug 25, 2025Updated last year
- FAIR Chemistry's library of machine learning methods for chemistry☆2,284Updated this week
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 7 months ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆352Apr 10, 2026Updated 6 months ago
- ☆16Jan 22, 2026Updated 8 months ago
- ☆14Mar 17, 2019Updated 7 years ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 3 months ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Sep 26, 2026Updated last week
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆128Oct 8, 2024Updated 2 years ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- a python package for simulation☆27Dec 9, 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.
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated 2 weeks ago
- 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.☆466Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆275Updated 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
- 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☆27Nov 12, 2024Updated last year
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆30Apr 5, 2025Updated last year
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 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.
- 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
- ORB forcefield models from Orbital Materials☆622Sep 26, 2026Updated last week
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆25Apr 14, 2026Updated 5 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,383Updated this week
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆37Sep 30, 2026Updated last week