• RandSpg

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

  • Referenced in 1 article [sw31125]
  • PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis. We present PyXtal ... Python programming language, used to generate structures with specific symmetry and chemical compositions for both ... merging scheme. Further, PyXtal can generate different dimensional organic crystals with molecules occupying both general ... used to generate custom structures, (2) it can be interfaced with existing structure prediction codes...
  • GTPack

  • Referenced in 2 articles [sw18755]
  • electronic structure databases (e.g. tight binding or crystal field parameters). Additionally, there is an ongoing ... 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...
  • AMoRe

  • Referenced in 1 article [sw22911]
  • cell. This is achieved by generating model crystal structures with molecular models placed at tentative...
  • Systre

  • Referenced in 5 articles [sw37005]
  • crystal net and to analyze its topological structure. It then generates a unique...
  • Mercury

  • Referenced in 0 articles [sw16266]
  • investigation and analysis of crystal structures. Generate packing diagrams, define and visualise Miller planes ... take a slices through a crystal in any direction. Build and explore networks of intermolecular ... understanding of the strengths and weaknesses of structures and identify the key interactions that drive...
  • AFLOW

  • Referenced in 8 articles [sw35507]
  • structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation ... framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds...
  • PyProcar

  • Referenced in 1 article [sw37661]
  • states and generating a k-path for a given crystal structure...
  • XMIPP

  • Referenced in 8 articles [sw21667]
  • XMIPP: a new generation of an open-source image processing package for electron microscopy ... crystals, etc. In addition, the package has been extended with functionalities for 2D crystal ... highly modular design of well-documented data structures and functions, offers a convenient environment ... present a general overview of a new generation of Xmipp that has been re-engineered...
  • CIF2Cell

  • Referenced in 1 article [sw10226]
  • generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code ... interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt...
  • NOXclass

  • Referenced in 3 articles [sw35408]
  • classifier for distinguishing obligate, non-obligate and crystal packing interactions. We achieve an accuracy ... analysis of protein quaternary structures. In particular, it generates testable hypotheses regarding the nature...
  • CrystalExplorer

  • Referenced in 1 article [sw42338]
  • analysis. CrystalExplorer also includes powerful tools to generate surfaces based on ab initio quantum mechanical ... crystal environment. CrystalExplorer can also readily display and quantify voids in crystal structures...
  • ilustrado

  • Referenced in 1 article [sw35728]
  • parallel genetic algorithm for ab initio crystal structure prediction (CSP), with a focus on mapping ... provide a method of extending CSP results generated with random structure searching (AIRSS) or extrapolating...
  • CRYSTALP2

  • Referenced in 3 articles [sw16921]
  • identifying crystallizable proteins may improve high-throughput structural genomics efforts. We introduce CRYSTALP2, a kernel ... given protein sequence to produce diffraction-quality crystals. This method utilizes the composition and collocation ... estimated from the primary sequence, to generate predictions. CRYSTALP2 extends its predecessor, CRYSTALP, by enabling...
  • GDIS

  • Referenced in 1 article [sw39399]
  • visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature ... mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful ... predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces...
  • SEXIE

  • Referenced in 1 article [sw10752]
  • around a central atom in a crystal structure and presentation in a form suitable ... calculate the distances from each symmetry- generated atom to the central atom, sort the distances...
  • PLATON

  • Referenced in 1 article [sw35806]
  • PLATON. The results of a single-crystal structure determination when in CIF format ... papers can be avoided. The validation software generates a set of ALERTS detailing issues...
  • Gavrog

  • Referenced in 1 article [sw37006]
  • Gavrog stands for Generation, Analysis and Visualization of Reticular Ornaments using Gavrog. It is about ... chemistry and rather involved mathematics. Think Escher, crystals, Alhambra, soap bubbles. The purpose of Gavrog ... library for nets (a.k.a. graphs) and other structures that can be described in terms...
  • EDMA

  • Referenced in 0 articles [sw20033]
  • electron densities obtained in the process of structure solution. A particular feature of EDMA ... electron densities of aperiodic crystals in arbitrary dimensions. EDMA first generates real-space sections...
  • LUDI

  • Referenced in 1 article [sw24443]
  • search through the Cambridge Structural Database. An alternative route to generate the interaction sites ... bridge fragments. Applications are presented for the crystal packing of benzoic acid and the enzymes...