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Getting Started
How-To Guide
Background Information
User Guide

GitHub
Twitter

Getting Started
How-To Guide
Background Information
User Guide

GitHub
Twitter

Section Navigation

Analysis
- Geometry Analysis
Building
- Crystal Builder
- From SMILES
- PACKMOL
- Set Cell
- Strain
- Supercell
Control
- Control Parameters
- Loop
Custom
- Custom
Data
- QCArchive
- Read Structure
- System
- Table
Featurizers
- RDKit
Properties
- Diffusivity
- Thermal Conductivity
Simulations
- DFTB+
- Gaussian
- LAMMPS
- MOPAC
- Psi4
- QuickMin
- TorchANI

Plug-ins
Data

Data#

These plug-ins provide functionality for handling data in the flowchart:

QCArchive
Read Structure
System
Table

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Custom

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Featurizers

© Copyright 2019-2023 The Molecular Sciences Software Institute

Funded by the National Science Foundation OAC-1547580 and CHE-2136142.

The NSF

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