Crystallographic resources

Crystallographic software list

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HARDPACK Prediction of crystal structure of organic compounds from molecular structure only by minimization of potential energy
Hartree-Fock-Dirac Application Scattering, Electron structure and X-ray scattering. Description: The program uses self-consistent field Hartree-Fock-Dirac method, the algorithm of which was developed by I. M. Band (Leningrad Institute of Nuclear Physics) and allows: 1) to calculate electron densities of the atoms with any electron configuration and their energy spectra 2) to visualize the electron densities calculated 3) to compute atomic scattering functions for X-rays;
HBPLUS Hydrogen Bond Calculator
HEAVY Heavy atom search, refinement, and MIR/MAD phasing programs in an
HELIX Fiber structure determination. Helpful for understanding the relationship between filament structure models and their diffraction patterns. Allows the construction of simple filament models. Calculates the filament diffraction pattern for visual inspection. Allows rapid qualitative testing of different possible models for the unknown structure.
HKL2MAP Graphical user-interface for macromolecular phasing. The current version connects several programs from the SHELX-suite to guide the user from analysing scaled diffraction data (SHELXC), via substructure solution (SHELXD) and phasing (SHELXE) to displaying an electron density map (Xfit). You need to have licenced versions of SHELXC/D/E and Xfit in the executable path of your computer.
HKL2POWDER To convert your single crystal HKL data to a pseudo-powder pattern: a) to perform a powder style search-match phase identification on the data; b) to see how the single crystal data compares with a bulk powder diffraction scan; c) to use the derived powder data for indexing (due to a possible twinned cell); d) or as an indexing or general teaching exercise.
HMMER Hidden Markov model software. Structure analysis of DNA and
Hyperchem Molecular Dynamics