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FAIR-Chem overview

Quickstart & Installation

Installation
Using pre-trained models in ASE
Common gotchas with fairchem
License

Learn More

Why model atoms for climate?
Technical presentations
Studies leveraging pre-trained or fine-tuned FAIR-Chem models

OCP API & Demo

OCP Demo (no install required!)
ocpapi

Released Datasets & Models

Open Catalyst 2020 (OC20)
Open Catalyst 2022 (OC22)
Open Direct Air Capture 2023 (ODAC23)
Open Catalyst 2020 Dense (OC20Dense)
Open Catalyst 2020 Nudged Elastic Band (OC20NEB)
Open Materials 2024 (OMat24)
Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models
Pretrained FAIRChem models

Making your own datasets

Making and using ASE datasets
Making LMDB Datasets (original format, deprecated for ASE LMDBs)

Model development, training, inference, finetuning

Training and evaluating custom models on OCP datasets
Fast batched inference
Fine tuning a model
Model FAQ

Catalysis Case Studies & Tutorials

Intro and background on OCP and DFT
Simple simulations using the OCP ASE calculator
AdsorbML tutorial
CatTSunami Tutorial
Tutorial for using Fair Chemistry models to relax NEBs
Screening catalysts with OCP
- Using OCP to enumerate adsorbates on alloy catalyst surfaces
Advanced OCP usage
- Fine-tuning with Python
- Working with embeddings
Legacy [deprecated] Tutorials

fairchem documentation

API Reference

Notebook execution times

Notebook execution times

Repository
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