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Molecular insights for practicing scientists

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 energy calculation
Single-point energy calculation
Geometry optimization
Geometry optimization
Transition-state optimization
Transition-state optimization
Frequencies & thermochemistry
Frequencies & thermochemistry
Molecular orbitals
Molecular orbitals
Scan
Scan
Conformational searching
Conformational searching
Tautomer prediction
Tautomer prediction
pKa Prediction
pKa Prediction
Redox potential prediction
Redox potential prediction
Bond-dissociation energy prediction
Bond-dissociation energy prediction
Spin-state energies
Spin-state energies
Fukui index prediction
Fukui index prediction
Global electrophilicity prediction
Global electrophilicity prediction
Descriptors calculation
Descriptors calculation
ADME-Tox prediction
ADME-Tox 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 (ωB97M-D3)
OMat24 eqV2-L
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

AIMNet2 - A DFT-Quality Machine-Learned Interatomic Potential

How Rowan is using machine learning to make running organic calculations faster and simpler.
Jan 30, 2024 · Corin Wagen
Open Materials 2024 – A Foundation Model for Inorganic Materials Modeling

Open Materials 2024 – A Foundation Model for Inorganic Materials Modeling

How Rowan is using machine learning to make running calculations on materials faster and simpler.
Nov 13, 2024 · Corin Wagen

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

Security

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