Choose workflow nodes
Find structure, defect, DFT, molecular dynamics and output nodes.
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Choose steps from the node library
Open a workflow in Material Expert, select Add node, and search or browse categories. The library also has tool and template entries; use the current list to see what is available.
Before choosing a node, identify its required input, output and relationship to preceding steps. After adding it, read its description and configure required parameters.
Input, structure and output nodes
Start with Silicon structure preprocessing to inspect structure, atom count and file outputs together.
Defect and DFT-related nodes
The library includes defect construction and analysis, structure optimization, single-point energy, magnetic calculations, non-self-consistent calculations, k-point settings, band analysis and density-of-states analysis.
Determine the structure and upstream results required for the property you want. An analysis node must receive compatible calculation results. Inspect its input ports, calculation settings and output fields before connecting it.
Phonon and thermal-transport steps include second- and third-order force constants, phonon dispersion, lattice thermal conductivity and MLIP lattice thermal conductivity. Establish the model, inputs and calculation size before choosing a route. The calculation assistant can explain available steps and dependencies.
Molecular dynamics and analysis
The molecular dynamics category includes force-field recommendation, system preparation, energy minimization, molecular dynamics, RDF/coordination, MSD/diffusion and thermodynamic analysis, and result reporting.
Distinguish system/model preparation, execution and analysis of trajectories or results. When analyzing an existing trajectory, provide the required inputs and sampling conditions.
Check execution availability
Node status indicates current availability. The active-learning loop is marked as awaiting execution integration and should not be treated as an executable calculation step. Nodes at their instance limit may be unavailable for another insertion.
Use Check to validate configuration and references, then inspect the run record for actual execution. A category is not a fixed calculation recipe: choose methods and conditions for your research task.
Continue with Inputs and variables and Checks and runs.