Tutorials

The sub-pages under this section contain detailed tutorials. A specific tutorial can be found from the index below or via the corresponding entry in the sidebar navigation.

Table of Contents

• Overview
• Jobs via Command Line
  • Overview
  • Create + run a CLI Job
  • Import a CLI Job to Web Interface
• Templating
  • Overview
  • Flags by Elemental Composition
  • Magnetic Moment on Atoms by Specie
• Machine Learning (ML)
  • Overview
  • Python ML
    • Training a Regression Model
    • Predictions with Regression
    • Unsupervised Learning with Clustering
    • Training a Classifier
    • Predicting with a Classifier
  • DeePMD (molecular dynamics)
• Density Functional Theory
  • Electronic Properties
    • Overview
    • Effective Screening Medium
    • Electronic band structure
    • Electronic band structure, HSE (QE)
    • Electronic band structure, HSE (VASP)
    • Electronic band structure, GW, Full Freq., (QE)
    • Electronic band structure, GW, Plasmon P., (QE)
    • Electronic band gap
    • Electronic band gap, HSE (QE)
    • Electronic band gap, GW (VASP)
    • Electronic density of states
    • Electronic density mesh
    • Fermi Surface
    • Valence Band Offset
    • Hubbard U (QE)
    • Spin-magnetic (QE)
    • Spin-orbit coupling (QE)
  • Optical Properties
    • Dielectric constant (QE, simple.x)
  • Vibrational Prop.
    • Overview
    • Zero Point Energy
    • Phonons
    • Phonons on Grid
  • Thermodynamic Prop.
    • Surface Energy
  • Chemical Prop.
    • Reaction Energy Profile (QE)
    • Reaction Energy Profile (VASP)
  • Add-ons
    • k-point convergence
    • Structural Relaxation
• General Functionality
  • Accessing the Platform
  • Jupyter Notebook
  • Restart from Previous Job
  • TensorFlow (GPU)

• Materials

  • Overview
  • VESTA via Remote Desktop
  • Combinatorial Sets
  • Interpolated Sets
  • Molecule on a Surface
  • Interface, quick setup (3D Editor)
  • Interface, minimal strain (JupyterLite Session)
  • Import materials from files in various formats

• Reproducing Specific Manuscripts:

  • Substitutional Point Defects in Graphene
  • Vacancy-Substitution Pair Defects in GaN
  • Vacancy Point Defect in h-BN
  • Interstitial Point Defect in SnO
  • Island Surface Defect Formation in TiN
  • Step Surface Defect on Pt(111)
  • Twisted Bilayer h-BN nanoribbons
  • Twisted Bilayer MoS2 commensurate lattices
  • Adatom Surface Defects on Graphene
  • H-Passivated Silicon Nanowire
  • H-Passivated Silicon (100) Surface
  • Gold Nanoclusters
  • SrTiO3 Slab
  • Interface between Graphene and h-BN
  • Interface between Copper and SiO2 (Cristobalite)
  • Interface between Graphene and SiO2 (alpha-quartz)
  • High-k Metal Gate Stack (Si/SiO2/HfO2/TiN)
  • Ripple perturbation of a Graphene sheet
  • Grain Boundary in FCC Metals (Copper)
  • Grain Boundary (2D) in h-BN
  • Gr/Ni(111) Interface Optimization
  • Pt Adatoms Island on MoS2