QCArchive Examples

These examples demonstrate how to use QCPortal to access data on the QCArchive in a variety of situations.

All examples are available in your browser through Binder. Alternatively, you may run these examples locally. To do so, please install QCPortal with either conda or pip.

Local Installation

Install qcportal using conda:

conda install qcportal -c conda-forge

or with pip:

pip install qcportal

Basic Examples

• First Steps
• Reaction Datasets
• Optimization Datasets
• TorsionDrive Datasets

Cookbook

• Overview
• Getting Molecules
• All calculations on a molecule
• Exploring Datasets and ReactionDatasets

Machine Learning

• Getting Started
• (Un)Supervised ML Examples
• Creating your own datasets on your private server