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Overview

What is an App?

Apps are installable Simmate add-ons. Each one adds support for a third-party software/dataset or helps with a specific analysis. Learn more in the Apps section within the Full Guides.

Example

VASP is a program capable of running a variety of density functional theory (DFT) calculations. However, since it's not written in Python, we require some "helper" code to execute VASP commands, create input files, and extract data from the outputs. This helper code is what makes up Simmate's vasp app.

Example

The evolution app includes workflows for running evolutionary structure prediction. It also utilizies datasets from other data-providing apps like oqmd, jarvis, and aflow into the evolutionary searches.

Summary Table

App Type CLI Workflows Data
AFLOW crystal ❌ ❌ ✅
BadELF crystal ❌ ❌ ✅
Bader (henkelman) crystal ❌ ✅ ❌
BCPC molecule ❌ ❌ ✅
CAS Registry molecule ❌ ❌ ✅
ChEMBL molecule ❌ ❌ ✅
ChemSpace molecule ❌ ❌ ✅
COD crystal ❌ ❌ ✅
eMolecules molecule ❌ ❌ ✅
Enamine molecule ❌ ❌ ✅
EPPO Global Database other ❌ ❌ ✅
Evolutionary Searches crystal ❌ ✅ ❌
JARVIS crystal ❌ ❌ ✅
Materials Project crystal ❌ ✅ ✅
OQMD crystal ❌ ❌ ✅
PDB molecule ❌ ❌ ✅
Quantum Espresso crystal ✅ ✅ ❌
RDKit molecule ❌ ❌ ❌
VASP crystal ✅ ✅ ❌
Warren Lab crystal ❌ ✅ ✅