Websites

Last updated: Mon Oct 7, 2024 - Added Cambridge Structural Database link

• SeeK-path: A k-path finder and visualizer

• Bilbao Crystallographic Server

• Pseudopotential libaries for Quantum Espresso

• GBRV high-throughput pseudopotentials

  This is ultra-soft PSP lib. It provides for all elements within PBE functional except noble gas, radioactive and rare-earth groups. Energy cutoff was not tested.

• PseudoDojo

  This is Norm-conserving PSP lib generated by ONCVPSP code. It provides for all elements with LDA, PBE and PBEsol functionals. Energy cutoff was tested. There are both scalar- and full-relativistic versions.

• SG15 ONCV Potentials

  This is Norm-conserving PSP lib generated by ONCVPSP code. It provides for all elements within PBE functional except radioactive and rare-earth groups. There are both scalar- and full-relativistic versions.

• Rare Earth PAW datasets

  This is PAW lib. It provides only for rare-earth group from La to Lu.

• Standard solid-state pseudopotentials (SSSP): SSSP precision and SSSP efficiency

  This is a combined PSP lib. It selected the best PSP for each element from different libraries such as GBRV, SG15, Pseudo Dojo, pslibrary, Goedecker, THEOS and RE Wentzconvitch. All elements are provided within PBE functional but the PSP-type can be ultra-soft, norm-conserving or PAW. Energy cutoff was tested.

• Official QE pseudopotential webpage

• Crystallography Open Database

• Materials databases

  • Computational 2D Materials Database (C2DB)

  • Materials Cloud 2D crystals database (MC2D)

  • Materials Cloud

  • 2D Materials Encyclopedia

  • Phonon database

  • Materials Project

  • Aflowlib

  • NOMAD

  • Open Quantum Materials Database

  • Springer Materials

  • ICSD

  • ChemDataExtractor in Cambridge

  • Harvard Clean Energy Project Database

  • Computational Materials Repository

  • Data Catalyst Genome

  • Open Materials Database

  • Theoretical Crystallography Open Database

  • Topological Materials Database

  • TopoMat database

  • OPTIMADE: Open Databases Integration for Materials Design

  • Materiae

  • Cambridge Structural Database