• Chaco

  • Referenced in 117 articles [sw09640]
  • including investigation of the molecular structure of liquid crystals, evaluating the design of a chemical...
  • ICSD

  • Referenced in 5 articles [sw21501]
  • ICSD - Inorganic Crystal Structure Database. Reliable crystal structure data of high quality play an important ... research institutions are dependent on evaluated crystal structure data. FIZ Karlsruhe provides the scientific ... largest database for completely identified inorganic crystal structures, ICSD, containing about 188,000 peer-reviewed...
  • SHELX

  • Referenced in 6 articles [sw15295]
  • small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction...
  • TWINLAW

  • Referenced in 5 articles [sw35042]
  • alloys with hexagonal close packed (HCP) crystal structures can undergo twinning in addition to dislocation...
  • XtalOpt

  • Referenced in 3 articles [sw16833]
  • open-source evolutionary algorithm for crystal structure prediction. A new version of XtalOpt, an evolutionary ... algorithm for crystal structure prediction, is available for download from the CPC library...
  • Systre

  • Referenced in 4 articles [sw37005]
  • study of (extended or non-molecular) crystal structures. The acronym stands for Symmetry, Structure (Recognition ... symmetry of a crystal net and to analyze its topological structure. It then generates...
  • Situs

  • Referenced in 4 articles [sw09515]
  • Situs: A Package for Docking Crystal Structures into Low-Resolution Maps from Electron Microscopy. Three...
  • Jmol

  • Referenced in 13 articles [sw15016]
  • viewer for chemical structures in 3D with features for chemicals, crystals, materials and biomolecules...
  • RLSCODE

  • Referenced in 3 articles [sw12468]
  • Recognition and analysis of local structure in polycrystalline configurations. A method is described for obtaining ... type of the (usually non-ideal) crystal structure to which atoms surrounded by their relevant...
  • GTPack

  • Referenced in 2 articles [sw18755]
  • abstract group and representation theory, crystal and molecular structure tools and applications, e.g., electronic structure ... setting up and retrieving crystal and electronic structure databases (e.g. tight binding or crystal field ... ABINIT or VASP or the photonic band structure code MPB. Basic functionality: install point ... Structure: store, manipulate and generate structures of crystals and molecules; import/export to/from standard formats such...
  • MULTEM 2

  • Referenced in 4 articles [sw02222]
  • program for transmission and band-structure calculations of photonic crystals. We present a new version ... frequency band structure of an infinite photonic crystal, and of the transmission, reflection and absorption...
  • RandSpg

  • Referenced in 1 article [sw25040]
  • open-source program for generating atomistic crystal structures with specific spacegroups . A new algorithm, RandSpg ... used to generate trial crystal structures with specific space groups and compositions is described ... therefore primarily suited towards inorganic systems. The structures that are generated adhere to user-defined ... with the XtalOpt evolutionary algorithm for crystal structure prediction, and it is illustrated that...
  • AFLOW

  • Referenced in 2 articles [sw35507]
  • unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization ... framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds...
  • matminer

  • Referenced in 2 articles [sw28746]
  • featurizing complex materials attributes (e.g., composition, crystal structure, band structure) into physically-relevant numerical quantities...
  • PLATON

  • Referenced in 1 article [sw35806]
  • Single-crystal structure validation with the program PLATON. The results of a single-crystal structure...
  • AMoRe

  • Referenced in 1 article [sw22911]
  • This is achieved by generating model crystal structures with molecular models placed at tentative positions ... give an acceptable agreement between the calculated structure factors and the observed ones. It constitutes ... step toward the resolution of the crystal structure to be followed by model building...
  • Superflip

  • Referenced in 1 article [sw34785]
  • flipping algorithm to structure solution of crystal structures from diffraction data. Superflip works in arbitrary...
  • AFLOW-SYM

  • Referenced in 1 article [sw35803]
  • symmetry analysis of crystals. Determination of the symmetry profile of structures is a persistent challenge ... entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied...
  • wien-speedup

  • Referenced in 5 articles [sw14853]
  • poly-atomic systems, such as molecules, crystals and surfaces. Solution method: The full-potential linearized ... calculations of the electronic structure and magnetic properties of crystals...
  • WIWS

  • Referenced in 1 article [sw20958]
  • quality, the use of symmetry in crystal structures, structure correction and optimization, adding hydrogens...