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Features

Rowan is a cloud-based platform for submitting, viewing, analyzing, and sharing calculations on small molecules using quantum chemistry and machine-learned potentials.

Learn more about the different types of workflows that you can run with Rowan:

Single-point calculations
Single-point calculations
Geometry optimization
Geometry optimization
Transition states
Transition states
Frequencies & thermochemistry
Frequencies & thermochemistry
Scans
Scans
pKa Prediction
pKa Prediction
Conformational searching
Conformational searching
Tautomer prediction
Tautomer prediction
Redox potential prediction
Redox potential prediction
Fukui index prediction
Fukui index prediction
Global electrophilicity prediction
Global electrophilicity prediction

ML Potentials and Ab Initio Methods

Rowan is built around a variety of engines, which actually run the requested scientific calculations. Rowan provides a unified interface, deployment environment, and database for calculation submission, management, and analysis.

Supported Electronic Structure Methods and ML Potentials

AIMNet2
GFN-FF
GFN0-xTB
GFN2-xTB
HF-3c
B97-3c
r²SCAN-3c
ωB97X-3c
B3LYP
M06-2X
ωB97X-D3
ωB97M-D3BJ
PBE
PBE0
r²SCAN
TPSS
TPSSh
M06-L
M06
CAM-B3LYP
ωB97X-V
ωB97M-V
DSD-BLYP-D3BJ
HF

AIMNet2 - A DFT-Quality Machine-Learned Interatomic Potential

How Rowan is using machine learning to make running calculations faster and simpler.
Jan 30, 2024
·
Corin Wagen
AIMNet2 - A DFT-Quality Machine-Learned Interatomic Potential

Web Interface

Most users will want to interact with Rowan through our web interface at labs.rowansci.com. Through the web, you can submit, view, and analyze calculations through an easy-to-use graphical user interface. You can also purchase additional credits online, generate API keys, and set usage limits.


Python API

Advanced users may also wish to use Rowan's Python API. Through our API, jobs can be submitted, monitored, and analyzed in an entirely scripted manner, allowing for the construction of complex, fully automated workflows. The documentation for Rowan's API can be found here.


Security

Security

How Rowan protects user data and confidential chemical structures.
Mar 14, 2024
·
Corin Wagen
Security
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