SMAD DFT Simulator

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MgB2.cif ×

① Initial Generation

Initial Structures

Initial Seeds

Seed Structures

No seeds added

② Search Parameters

Pool Size

Continuous

Max Structures

Job Limit

Failed Policy

③ Formula Unit Options

Composition

Z range

–

Allow Initial Mitosis

Allow FU Crossovers

One Gene Pool

Mitosis Chance %

④ Evolution Operators

Crossover

% New Crossover

Min Contribution

Stripple Mutation

% Stripple

Strain Range

Amplitude

Wave Count

Permustrain

% Permustrain

Max Strain

# Exchanges

⑤ Tolerances

Spacegroup Detection

Length Tol (Å)

Angle Tol (°)

Duplicate Matching

Length Tol (Å)

Angle Tol (°)

Min ΔE (Ry)

⬡ AI Assistance

ML Pre-relaxation

Active Learning

Reinforcement Learning

Neural Fitness Prediction

Symmetry-aware Generator

Diffusion Generator

QE vc-relax settings

Ecut (Ry)

k-mesh

Idle

Gen: 0 Best: — Ry/atom Pool: 0 / 0

Host: —

Evolution Monitor Idle

Best Energy / Generation

Population Diversity

Fitness Distribution

Mutation success—

Duplicates removed0

Failed jobs0

Gen 0 / 0

# ID	Gen	Parents	Mutation	SG	E (Ry/atom)	H (Ry)	Fitness	Status
Start Evolution to populate table

Structure Viewer — none selected

Space Group—

Generation—

Energy/atom—

Fitness—

Volume (Å³)—

Density—

Mutation—

Parents—

Enthalpy—

Status—

Settings

Change unit cell:

Change bonding algorithm:

Change color scheme:

Change atomic radii:

Draw options:

Draw repeats of atoms on periodic boundaries

Draw atoms outside unit cell bonded to atoms within unit cell

Hide bonds where destination atoms are not shown

—

Z—

Frac—

Cart (Å)—

CN—

—

0 atoms

SG: —

Vol: —

No selection

—

Cluster host (FastAPI bridge)

Pseudopotential directory (on cluster)

▼Crystal Generator

Formula

Z range

–

Symmetry-aware generation

—

▼Cell

Lattice Constants

Bravais

Alpha

Beta

Gamma

Lattice Vectors

▼Electronic

Ecutwfc (Ry)

k-mesh

××

Smearing

conv_thr

nspin

▼Elements

El	Pseudopotential	Val.

Pseudo library

▼Atoms

▼Import / Presets

Idle

—

6×6×6

60 Ry

Geometry

Result

Run

Screen-shot

Designer

Save as

Save

Modeler

Input-file

Show atoms

Run a job

Set conditions to run a job.

Job

Job Type

Parallel

#Processes (MPI)

#Threads (OpenMP)

Host

Host Name

Project

📊 Results — —

SCF Convergence

Output (last 80 lines)

No output yet.

SMAD DFT Simulator — Crystal Toolkit viewer · BURAI interface.
Set cluster host → Run DFT → view results.