Materials Science Tasks

Enumerate Metal-Organic Frameworks - Job Settings Dialog Box

Ligand Creator Panel

Enumerate Metal-Organic Frameworks Panel

Quantum Mechanics

Molecular Quantum Mechanics

QM Multistage Workflow Panel

Create an Analysis Term Dialog Box

QM Multistage Workflow - Job Settings Dialog Box

Jaguar - Optimization Panel

Optimization - Job Settings Dialog Box

QM Monitor Panel

Jaguar - Relaxed Coordinate Scan Panel

Relaxed Coordinate Scan - Job Settings Dialog Box

Thermochemistry Viewer Panel

Visualize Transition Dipole Moment Panel

Molecular Density of States Viewer Panel

Spectrum Plot Panel

Single Point Energy - Job Settings Dialog Box

More Molecular QM Tasks

Jaguar - Single Point Energy Panel

Jaguar - Optimization Panel

Optimization - Job Settings Dialog Box

QM Monitor Panel

Jaguar - Transition State Search Panel

Transition State Search - Job Settings Dialog Box

Jaguar - IRC Panel

IRC - Job Settings Dialog Box

Jaguar - Counterpoise Panel

Counterpoise - Job Settings Dialog Box

Coordinate Scan

Jaguar - Relaxed Coordinate Scan Panel

Jaguar - Rigid Coordinate Scan Panel

Jaguar - Reaction Panel

Reaction - Job Settings Dialog Box

Jaguar - pKa Panel

pKa - Job Settings Dialog Box

HBond Panel

HBond - Job Settings Dialog Box

Hydrogen Bond Basicity Prediction Panel

Jaguar - Hydrogen Bond Basicity Prediction - Job Settings Dialog Box

Jaguar - Fukui Functions Panel

Jaguar - Fukui Functions - Job Settings Dialog Box

Jaguar Spectroscopy Panel

Jaguar Spectroscopy - Job Settings Dialog Box

Heat of Formation Panel

Heat of Formation - Job Settings Dialog Box

Spectrum Plot Panel

AutoTS: Perform Calculations Panel

Automated Transition State Search

AutoTS: View Results Panel

Quantum ESPRESSO

Setup

Quantum ESPRESSO Calculations Panel

Atomic Constraints Dialog Box

Quantum ESPRESSO Calculations - Job Settings Dialog Box

Quantum ESPRESSO Calculations - Advanced Options Dialog Box

Quantum ESPRESSO Calculations - Pseudopotentials Dialog Box

Set Dimensionality Dialog Box

Quantum ESPRESSO Import Panel

Quantum ESPRESSO Import - Job Settings Dialog Box

Effective Screening Medium Calculations Panel

Atomic Constraints Dialog Box

Effective Screening Medium Calculations - Job Settings Dialog Box

Quantum ESPRESSO Calculations - Advanced Options Dialog Box

Quantum ESPRESSO Calculations - Pseudopotentials Dialog Box

Set Dimensionality Dialog Box

Nudged Elastic Band Calculations Panel

Atomic Constraints Dialog Box

Nudged Elastic Band Calculations - Job Settings Dialog Box

Quantum ESPRESSO Calculations - Advanced Options Dialog Box

Quantum ESPRESSO Calculations - Pseudopotentials Dialog Box

Set Dimensionality Dialog Box

Reorder Atoms Dialog Box

Nudged Elastic Band Restart Panel

Nudged Elastic Band Restart - Job Settings Dialog Box

Nudged Elastic Band Monitor Panel

Defect Setup Calculations Panel

Defect Setup Calculations - Job Settings Dialog Box

Analysis

Band Structure Viewer Panel

Density of States Viewer Panel

Projected Density of States Viewer Panel

Phonon Density of States Viewer Panel

Phonon Dispersion Viewer Panel

ESM: Density/Potential Profile Panel

Dielectric Function Viewer Panel

Equation of State Viewer Panel

Elastic Constants Results Viewer Panel

NMR Viewer Panel

Phase Diagram Viewer Panel

Defect Formation Energy Panel

Defect Formation Energy - Job Settings Dialog Box

Convergence Tests Viewer Panel

Spectrum Plot Panel

Optoelectronics

Optoelectronics Calculations Panel

Optoelectronics - Advanced Options Dialog Box

Optoelectronics Calculations - Job Settings Dialog Box

Optoelectronics Properties

Optoelectronics Results Panel

Electron Coupling Panel

Electron Coupling - Job Settings Dialog Box

Jaguar Options Dialog Box

Charge Mobility Panel

Optoelectronics Genetic Optimization Panel

Jaguar Options Dialog Box

Custom AutoQSAR Property Definition Dialog Box

Custom Canvas KPLS Property Definition Dialog Box

Custom Property Definition Dialog Box

Custom DeepAutoQSAR Property Definition Dialog Box

Optoelectronics Genetic Optimization - Job Settings Dialog Box

Genetic Optimization Advanced Options Dialog Box

Structure Property Definition Dialog Box

Optoelectronics Genetic Optimization Viewer Panel

Band Shape

Calculate Band Shape Panel

Calculate Band Shape - Job Settings Dialog Box

Jaguar Options Dialog Box

Spectrum Plot Panel

Excited State Analysis - Job Settings Dialog Box

Excited State Analysis

Excited State Analysis Panel

Jaguar Options Dialog Box

Excited State Analysis Viewer Panel

Reaction Network

Nanoreactor

Nanoreactor Panel

Nanoreactor - Job Settings Dialog Box

Nanoreactor Viewer Panel

Reaction Network Profiler

Create Reaction Network Profiler Input Structures Panel

Reaction Network Profiler Panel

Reaction Network Profiler - Job Settings Dialog Box

Reaction Network Enumeration Profiler Panel — Descriptors Tab

Reaction Network Enumeration Profiler

Reaction Network Enumeration Profiler Panel

Reaction Network Enumeration Profiler Panel — Novel Reaction Network Tab

Reaction Network Enumeration Profiler Panel — Profiler Calculations Tab

Reaction Network Enumeration Profiler Panel — Reference Reaction Network Tab

Swap Fragments Panel

Reaction Network Viewer

Reaction Network Viewer Panel

KMC Charge Mobility

Compute KMC Hopping Parameters Panel

Compute KMC Hopping Parameters - Job Settings Dialog Box

Compute KMC Charge Mobility Panel

Compute KMC Charge Mobility — Advanced Options Dialog Box

Compute KMC Charge Mobility - Job Settings Dialog Box

Restart Hopping Parameter Calculations Panel

Jaguar Options Dialog Box

Restart Hopping Parameter Calculations - Job Settings Dialog Box

Plot KMC Charge Mobility Panel

Visualize KMC Charge Transport Panel

Analyze Energetic Disorder Panel

KMC Database Browser Panel

Optoelectronic Film Properties

Optoelectronic Film Properties Panel

Optoelectronic Film Properties - Job Settings Dialog Box

Optoelectronic Film Properties Viewer Panel

Workflows

Bond and Ligand Dissociation Panel

Bond and Ligand Dissociation - Job Settings Dialog Box

Jaguar Options Dialog Box

Beta Elimination Reactions - Job Settings Dialog Box

Beta Elimination Reactions Panel

Jaguar Options Dialog Box

TST Rate Calculation - Job Settings Dialog Box

TST Rate Calculation Panel

TST Rate Viewer Panel

Probe Grid Scan Panel

Import Probe Dialog Box

Jaguar Options Dialog Box

Probe Grid Scan - Job Settings Dialog Box

Amorphous Properties Panel

Amorphous Properties Calculations - Job Settings Dialog Box

Jaguar Options Dialog Box

Spin States Panel

Jaguar Options Dialog Box

Spin States - Job Settings Dialog Box

Adsorption Energy Calculations Panel

Adsorption Energy Calculations - Job Settings Dialog Box

Jaguar Options Dialog Box

Quantum ESPRESSO Calculations - Advanced Options Dialog Box

Quantum ESPRESSO Calculations - Pseudopotentials Dialog Box

Organometallic Conformational Search Panel

Jaguar Options Dialog Box

Organometallic Conformational Search - Job Settings Dialog Box

CREST Panel

CREST - Job Settings Dialog Box

Tune DFT Range-Separation Parameter Panel

Jaguar Options Dialog Box

Tune DFT Range-Separation Parameter - Job Settings Dialog Box

Surface Energy Calculations Panel

Surface Energy Calculations - Job Settings Dialog Box

Surface Science

Microkinetic Modeling Panel

Microkinetic Modeling - Job Settings Dialog Box

Microkinetic Modeling Viewer Panel

Microkinetics Deposition Analysis Panel

Tools

QM Monitor Panel

Thermochemistry Viewer Panel

Visualize Transition Dipole Moment Panel

Molecular Density of States Viewer Panel

Spectrum Plot Panel

Crosslink Polymers - Job Settings Dialog Box

Classical Mechanics

Crosslink Polymers

Crosslink Polymers Panel

Define Ramp Dialog Box

Crosslink Polymers Viewer Panel

Penetrant Loading

Penetrant Loading Panel

Penetrant Loading - Job Settings Dialog Box

Penetrant Loading Viewer Panel

Thermophysical Properties

Thermophysical Properties Panel

Thermophysical Properties - Job Settings Dialog Box

Thermophysical Properties Analysis Panel

Load Tg Data Panel

Elastic Constants

Elastic Constants Panel

Elastic Constants - Job Settings Dialog Box

Elastic Constants Results Viewer Panel

Stress Strain

Stress Strain Panel

Stress Strain - Job Settings Dialog Box

Stress Strain Viewer Panel

Thermal Conductivity

Thermal Conductivity Calculation Panel

Thermal Conductivity Calculation - Job Settings Dialog Box

Thermal Conductivity Viewer Panel

Surface Tension

Surface Tension Calculation Panel

Surface Tension Calculation - Job Settings Dialog Box

Surface Tension Viewer Panel

Viscosity

Viscosity Panel

Advanced MD Options Dialog Box

Viscosity - Job Settings Dialog Box

Viscosity - Advanced Options Dialog Box

Viscosity Viewer Panel

Diffusion Coefficient

Diffusion Coefficient Panel

Diffusion Coefficient - Job Settings Dialog Box

Diffusion Coefficient Viewer Panel

Evaporation

Evaporation Panel

Evaporation - Job Settings Dialog Box

Advanced MD Options Dialog Box

Evaporation Viewer Panel

Amorphous Dielectric Properties

Amorphous Dielectric Properties Panel

Amorphous Dielectric Properties - Job Settings Dialog Box

Amorphous Dielectric Properties — Advanced Options Dialog Box

Force Field Dialog Box

Custom Atom Charges Dialog Box

Jaguar Options Dialog Box

Amorphous Dielectric Properties Viewer Panel

Crystal Morphology

Crystal Morphology Calculations Panel

Crystal Morphology Calculations - Job Settings Dialog Box

Wulff Viewer Panel

Molecular Deposition Panel

Molecular Deposition - Job Settings Dialog Box

Droplet Contact Analysis

Droplet Contact Analysis Panel

Droplet Contact Analysis - Job Settings Dialog Box

Droplet Contact Analysis Viewer Panel

Ionic Conductivity

Ionic Conductivity Panel

Ionic Conductivity - Job Settings Dialog Box

Ionic Conductivity Viewer Panel

Solid Electrolyte Interphase Formation

Solid Electrolyte Interphase Calculation Panel

Solid Electrolyte Interphase Calculation - Job Settings Dialog Box

Solid Electrolyte Interphase Viewer Panel

Thin Plane Shear

Thin Plane Shear Panel

Thin Plane Shear - Job Settings Dialog Box

Thin Plane Shear Viewer Panel

Umbrella Sampling

Umbrella Sampling Calculation Panel

Umbrella Sampling Calculation - Job Settings Dialog Box

Umbrella Sampling Viewer Panel

MD Simulations

Prepare for MD Panel

Force Field Dialog Box

Custom Atom Charges Dialog Box

Prepare for MD - Job Settings Dialog Box

MD Multistage Workflow Panel

MD Multistage Workflow - Job Settings Dialog Box

Set Barrier Potential for MD Panel

Visualize Restraints Panel

Remove Molecules from System Panel

Remove Molecules from System - Job Settings Dialog Box

Trajectory Analysis

Polymer Chain Analysis

Polymer Chain Analysis Panel

Polymer Chain Analysis - Job Settings Dialog Box

Polymer Chain Analysis Viewer Panel

Surfactant Analysis

Surfactant Tilt Calculation Panel

Surfactant Tilt Calculation - Job Settings Dialog Box

Surfactant Tilt Viewer Panel

Cluster Analysis Panel

Cluster Analysis - Job Settings Dialog Box

Cluster Analysis Viewer Panel

Electrolyte Analysis

Electrolyte Analysis Calculations Panel

Electrolyte Analysis Calculations - Job Settings Dialog Box

Electrolyte Analysis Viewer Panel

Membrane Analysis

Membrane Analysis Panel

Membrane Analysis - Job Settings Dialog Box

Membrane Analysis Viewer Panel

Trajectory Density Analysis

Trajectory Density Analysis Panel

Trajectory Density Analysis - Job Settings Dialog Box

Trajectory Density Analysis Viewer Panel

Trajectory Electrostatic Potential Analysis

Trajectory Electrostatic Potential Analysis Panel

Trajectory Electrostatic Potential Analysis - Job Settings Dialog Box

Trajectory Electrostatic Potential Analysis Viewer Panel

Structure Factor

Structure Factor Calculation Panel

Structure Factor Calculation - Job Settings Dialog Box

Structure Factor Viewer Panel

Order Parameter

Perform Order Parameter Analysis Panel

Perform Order Parameter Analysis - Job Settings Dialog Box

Order Parameter Analysis Results Viewer Panel

More Trajectory Analysis

MS MD Trajectory Analysis Panel

Simulation Quality Analysis Panel

Radial Distribution Function Panel

Radial Distribution Function - Job Settings Dialog Box

Coarse Grain Models

Coarse-Grained Sketcher Panel

Site Types for Martini

Create Particle Types from a Force Field File Dialog Box

Import Martini Coarse-Grained Structures Panel

Define Groups by SMARTS Panel

Define Groups by SMARTS - Job Settings Dialog Box

Map Atoms to Particles Panel

Define Unique Coarse-Grained Particle Bonds Dialog Box

Coarse-Grained Mapping Panel

Coarse-Grained Mapping - Job Settings Dialog Box

Coarse-Grained Force Field Assignment Panel

Define New Coarse-Grained Particle Bond Type Dialog Box

Coarse-Grained Force Field Builder Panel

Coarse-Grained Force Field Builder - Job Settings Dialog Box

Coarse-Grained Force Field Viewer Panel

More MD Tasks

Metadynamics Panel

Desmond — Advanced Options Dialog Box

Metadynamics - Job Settings Dialog Box

Metadynamics Analysis Panel

System Builder Panel

Advanced Ion Placement Dialog Box

Set Up Membrane Dialog Box

System Builder - Job Settings Dialog Box

Molecular Mechanics

Organometallic Conformational Search Panel

Jaguar Options Dialog Box

Organometallic Conformational Search - Job Settings Dialog Box

Conformational Search Panel

Chiral Atoms Panel

Comparison Atoms Panel

Conformational Search - Job Settings Dialog Box

Distance Check Panel

Ligand Bonds Panel

Molecule Translate/Rotate Panel

Ring Closures Panel

Torsion Rotations Panel

Torsion Check Panel

MacroModel — Minimization Panel

Minimization - Job Settings Dialog Box

Rapid Torsion Scan Panel

MacroModel — Coordinate Scan Panel

Coordinate Scan - Job Settings Dialog Box

Prime Macrocycle Sampling Panel

Prime Macrocycle Sampling - Job Settings Dialog Box

Macrocycle Bioactive Conformation Propensity Panel

Macrocycle Bioactive Conformation Propensity - Job Settings Dialog Box

Informatics

Generate Descriptors

Generate Molecular Materials Descriptors Panel

Generate Molecular Materials Descriptors - Job Settings Dialog Box

Jaguar Options Dialog Box

Periodic Descriptors - Job Settings Dialog Box

Periodic Descriptors Panel

Polymer Descriptors Panel

Polymer Descriptors - Job Settings Dialog Box

MD Descriptors Panel

MD Descriptors - Job Settings Dialog Box

AutoQSAR Panel

AutoQSAR - Advanced Options Dialog Box

AutoQSAR - Job Settings Dialog Box

Select Validation Set Dialog Box

DeepAutoQSAR Panel

Build and Apply QSAR/QSPR Model Panel

Build and Apply QSAR/QSPR Model — Apply Task

Build and Apply QSAR/QSPR Model — Build Task

Build and Apply QSAR/QSPR Model — Bayes Classification — Advanced Options Pane

Build and Apply QSAR/QSPR Model — Define Bins Dialog Box

Build and Apply QSAR/QSPR Model — Select Properties For Descriptors Dialog Box

Build and Apply QSAR/QSPR Model — KPLS — Advanced Fingerprints Pane

Build and Apply QSAR/QSPR Model — Best Subsets Options Pane

Build and Apply QSAR/QSPR Model — Recursive Partitioning — Advanced Options Pane

Build and Apply QSAR Model - Job Settings Dialog Box

Self-Organizing Map Panel

Self-Organizing Map - Job Settings Dialog Box

Optoelectronics Active Learning Training Panel

Optoelectronics Active Learning Training - Job Settings Dialog Box

Review and Apply Optoelectronics Active Learning Model Panel

Optoelectronics — Learning Curves Plot Pane

Review and Apply Optoelectronics Active Learning Model - Job Settings Dialog Box

Optoelectronics Active Learning Model Scatter Plot Pane

Machine Learning Property Prediction Panel

Machine Learning Property Prediction - Job Settings Dialog Box

QM-Based Machine Learning Models

Formulation Machine Learning Panel

Formulation Machine Learning Featurizer and Model Information

Formulation Machine Learning - Job Settings Dialog Box

Formulation Machine Learning Optimization Panel

Formulation Machine Learning Optimization - Job Settings Dialog Box

OLED Device Machine Learning Panel

OLED Device Machine Learning - Job Settings Dialog Box

ML Model Manager Panel

ML Model Manager - Job Settings Dialog Box

MLFF Calculations Panel

MLFF Calculations - Job Settings Dialog Box

Materials Explorer Panel

Polymorph Prediction

Crystal Structure Prediction Panel

Crystal Structure Prediction - Job Settings Dialog Box

Crystal Structure Prediction Viewer Panel

Tools

Uncertainty Quantification

Uncertainty Quantification Panel

Uncertainty Quantification - Job Settings Dialog Box

Uncertainty Quantification Viewer Panel

Volume

Free Volume Analysis Panel

Free Volume Analysis - Job Settings Dialog Box

Free Volume Analysis Viewer Panel

Density Profile Panel

Torsion Profile Analysis

Torsion Profile Analysis Panel

Torsion Profile Analysis - Job Settings Dialog Box

Torsion Profile Analysis Viewer Panel

Powder Diffraction

Powder Diffraction Pattern Panel

Powder Diffraction Pattern - Job Settings Dialog Box

Powder Diffraction Pattern Plot Panel

Powder Diffraction Indexing Panel

Workspace Tools

Partial Concentration Calculation Panel

Locate Rings and Spears Panel

Query Bonds Panel

Mark Monomer Head and Tail Panel

Move Selected Atoms Panel

Periodic Boundary Conditions

Redefine Lattice Panel

Manipulate Cell Panel

Create PBC Panel

Assign Space Group Panel

Assign Space Group - Job Settings Dialog Box

Import Structures

Import Favorite Structures Panel

Import Slabs Panel

Query Materials Project Database Panel

Query Materials Project Database - Job Settings Dialog Box

Query Local Materials Panel

Query Local Materials - Job Settings Dialog Box

Quick Clean

Clean Up Structures Panel

Clean Up Complexes Panel

Workflow Management

Meta Workflows

Meta Workflow Builder Panel

Meta Workflow Builder - Job Settings Dialog Box

Single Stage Workflows

Run Meta Workflow Panel

Single Stage Workflows

Run Meta Workflow - Job Settings Dialog Box

Restart Workflow Panel

Restart Workflow - Job Settings Dialog Box

Other Tools

Digitize Curves Panel

Multispectra Analysis Panel

Optoelectronic Device Designer Panel

Optoelectronic Device Designer - Add New Materials Dialog Box

Optoelectronic Device Designer - ML Predictions Dialog Box

More Tools

R-Group Analysis Panel

R-Group Viewer Panel

Scaffold Decomposition Panel

Ligand Filtering Panel

Add Definition Dialog Box

Ligand Filtering - Job Settings Dialog Box

Merge Duplicates Panel

Superposition Panel

Spectrum Plot Panel