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8 Crystallography
AADC_v1_0 NPHZB84
Multiphonon X-ray scattering.
J.S. Reid
Comput. Phys. Commun. 38(1985)43
AADZ_v1_0 ORIENT
Simulation of molecular reorientation in crystals.
J.C.A. Boeyens, D.C. Levendis
Comput. Phys. Commun. 39(1986)221
AALZ_v1_0 SPHZB86
Single-phonon X-ray scattering.
J.S. Reid
Comput. Phys. Commun. 42(1986)417
AAOF_v1_0 SIMULAPO
Simulation of powder EPR spectra with axial symmetry.
R.S. de Biasi, J.A.M. Mendonca
Comput. Phys. Commun. 28(1982)69
AAQB_v1_0 FIREFLY II
A program for the calculation of X-ray reflection intensities.
I.F. Ferguson, J.E. Kirwan
Comput. Phys. Commun. 5(1973)328
AAQB_v2_0 FIREFLY IV
A program for the calculation of X-ray reflection intensities, Part 2.
I.F. Ferguson
Comput. Phys. Commun. 10(1975)42
AAQD_v1_0 FIREBIRD 2
A program for the calculation of the positions of X-ray powder reflections.
I.F. Ferguson, R.S. Fox, T.E. Hughes
Comput. Phys. Commun. 12(1976)305
AAQE_v1_0 PLOMAC
Plot program for Laue patterns and stereographic projections.
E. Preuss
Comput. Phys. Commun. 18(1979)261
AAQF_v1_0 COL
Calculation of crystal orientations using Laue patterns.
E. Preuss
Comput. Phys. Commun. 18(1979)277
AASA_v1_0 STLPLT
STLPLT-CALCOMP plot of crystallographic projections of Laue photographs.
M. Canut-Amoros
Comput. Phys. Commun. 1(1970)293
AASB_v1_0 CORECTEX
Slit height smearing correction in small angle X-ray scattering I: intensity correction program.
M. Deutsch
Comput. Phys. Commun. 17(1979)337
AASB_v1_0 0001 CORECTSP
Slit height smearing correction in small angle X-ray scattering III: intensity correction program adaptation to arbitrary slit transmission function.
M. Deutsch
Comput. Phys. Commun. 18(1979)143
AASC_v1_0 FFITEX
Slit height smearing correction in small angle X-ray scattering II: computation of the correction function.
M. Deutsch
Comput. Phys. Commun. 17(1979)345
AASD_v1_0 GTSPLINE
Slit height smearing correction in small angle X-ray scattering IV: computation of the correction function for an arbitrary slit transmission function.
M. Deutsch
Comput. Phys. Commun. 18(1979)149
AASE_v1_0 PROVA
PROVA: a program for the calculation of X-ray powder spectra (ordered and disordered structures).
A. Martorana, R. Zannetti, A. Marigo, D. Ajo, V. Malta
Comput. Phys. Commun. 27(1982)49
ABFA_v1_0 MORANG
MORANG: a computer program designed to aid in the determinations of crystal morphology.
R. Docherty, K.J. Roberts, E. Dowty
Comput. Phys. Commun. 51(1988)423
ABLL_v1_0 XRLINE
XRLINE, a program to evaluate the crystallite size of supported metal catalysts by single x-ray profile Fourier analysis.
N. Aldea, E. Indrea
Comput. Phys. Commun. 60(1990)155
ABLL_v1_0 000A CORRECTION 19/12/90
XRLINE: a program to evaluate the crystallite size of supported metal catalysts by single x-ray profile Fourier analysis. (C.P.C. 60(1990)155).
N. Aldea, E. Indrea
Comput. Phys. Commun. 64(1991)343
ABMT_v1_0 XRAY2
A simple FORTRAN program to interpret cubic X-ray powder diffraction data.
E.D. von Meerwall
Comput. Phys. Commun. 11(1976)331
ABTB_v1_0 PROPLT
A three-dimensional protein graphic program.
D.R. Lu, K. Park
Comput. Phys. Commun. 60(1990)257
ABVG_v1_0 POWDER
Simulation of EPR-spectra of randomly oriented samples. See erratum Comp. Phys. Commun. 28(1982)217.
C. Daul, C.W. Schlapfer, B. Mohos, J. Ammeter, E. Gamp
Comput. Phys. Commun. 21(1981)385
ABVT_v1_0 PLATTSUM
PLATTSUM: a Fortran program that evaluates electrostatic lattice sums by the planewise summation method.
J.A. Hernando, V. Massidda
Comput. Phys. Commun. 22(1981)13
ABVT_v1_0 000A CORRECTION 07/09/81
PLATTSUM: a Fortran program that evaluates electrostatic lattice sums by the planewise summation method. (C.P.C. 22(1981)13).
J.A. Hernando, V. Massidda
Comput. Phys. Commun. 25(1982)111
ABVT_v2_0 PLATTSUM2
A modification to PLATTSUM, a program that evaluates electrostatic lattice sums by the planewise summation method.
J.A. Hernando, V. Massidda
Comput. Phys. Commun. 30(1983)403
ABZL_v1_0 HABIT
HABIT: a program for predicting the morphology of molecular crystals.
G. Clydesdale, R. Docherty, K.J. Roberts
Comput. Phys. Commun. 64(1991)311
ACFX_v1_0 FIREFLY VI (FIRECOMET)
A program for the calculation of the intensities of X-ray or neutron powder reflections, Part 3.
I.F. Ferguson, A.D. Hardy, M.U. Modi, A.H. Rogerson
Comput. Phys. Commun. 32(1984)83
ACFY_v1_0 FIRESTAR
A program for the derivation of crystal unit cell parameters from X- ray powder diffraction measurements.
I.F. Ferguson, A.H. Rogerson
Comput. Phys. Commun. 32(1984)95
ACGX_v1_0 POWDERSPEC
POWDERSPEC: a program for efficient simulation of isotropic EPR spectra.
V. Beltran-Lopez, L. Gonzalez-Tovany
Comput. Phys. Commun. 69(1992)397
ACGX_v2_0 POWDERSPEC 2
POWDERSPEC 2, a library of new programs for efficient simulation of powder EPR spectra.
V. Beltran-Lopez, L. Gonzalez-Tovany
Comput. Phys. Commun. 79(1994)533
ACLK_v1_0 LAUEOR
Laue crystallographic orientation with a fixed detector.
J.S. Reid
Comput. Phys. Commun. 75(1993)259
ACPI_v1_0 REX
REX: a least-squares fitting program for the simulation and analysis of X-ray reflectivity data.
T.A. Crabb, P.N. Gibson, K.J. Roberts
Comput. Phys. Commun. 77(1993)441
ADAF_v1_0 SBGBBG
SBGBBG, a program to evaluate the macroscopic strain/stress tensor of a polycrystalline sample from X-ray reflection positions.
T. Wieder
Comput. Phys. Commun. 85(1995)398
ADAS_v1_0 AUTOX
AUTOX: a program for autoindexing reflections from multiphase polycrystals.
V.B. Zlokazov
Comput. Phys. Commun. 85(1995)415
ADBQ_v1_0 SERENA, Version 1.0
SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories.
A.M. Micu, J.C. Smith
Comput. Phys. Commun. 91(1995)331
ADDM_v1_0 WVM
WVM: a computer program for the determination of lattice parameters and strains in thin films.
T. Wieder
Comput. Phys. Commun. 96(1996)53
ADHT_v1_0 ABSFAC
ABSFAC: a program for the calculation of the absorption during scattering in multifaceted crystals and similar samples.
R.C. Clark, J.S. Reid
Comput. Phys. Commun. 111(1998)243
ADNI_v1_0 TensErLEED
Fast LEED intensity calculations for surface crystallography using Tensor LEED.
V. Blum, K. Heinz
Comput. Phys. Commun. 134(2001)392
ADNU_v1_0 QCDiffractor
A computer program written in Mathematica for calculating H2 quasicrystals and their diffraction patterns.
R. Grodzicky
Comput. Phys. Commun. 136(2001)236
ADTP_v1_0 IonRock, version 1.0
IonRock: software for solving strain gradients of ion-implanted semiconductors by X-ray diffraction measurements and evolutionary programming
L. Bleicher, J. M. Sasaki, R. V. Orloski, L. P. Cardoso, M. A. Hayashi, J. W. Swart
Comput. Phys. Commun. 160(2004)158
ADUY_v1_0 RHEED
Dynamical calculations for RHEED intensity oscillations
Andrzej Daniluk
Comput. Phys. Commun. 166(2005)123
ADUY_v1_1 RHEED_v2
An extension of the computer program for dynamical calculations of RHEED intensity oscillations. Heterostructures
Andrzej Daniluk
Comput. Phys. Commun. 176(2007)70
ADUY_v2_0 RHEEDGr
A new version of a computer program for dynamical calculations of RHEED intensity oscillations
Andrzej Daniluk, Kazimierz Skrobas
Comput. Phys. Commun. 174(2006)83
ADUY_v3_0 RHEEDGR-09
Model-Driven Development for scientific computing. An upgrade of the RHEEDGr program.
Andrzej Daniluk
Comput. Phys. Commun. 180(2009)2394
ADUY_v4_0 RHEED1DProcess
Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part I
Andrzej Daniluk
Comput. Phys. Commun. 181(2010)707
ADVL_v1_0 GROWTH
Kinematical calculations of RHEED intensity oscillations during the growth of thin epitaxial films
Andrzej Daniluk
Comput. Phys. Commun. 170(2005)265
ADVL_v2_0 GROWTHgr, GROWTH06
Multithreaded transactions in scientific computing: New versions of a computer program for kinematical calculations of RHEED intensity oscillations
Marcin Brzuszek, Andrzej Daniluk
Comput. Phys. Commun. 175(2006)678
ADVL_v2_1 GROWTH06_v2
Multithreaded transactions in scientific computing. The Growth06_v2 program
Andrzej Daniluk
Comput. Phys. Commun. 180(2009)1219
ADVL_v3_0 Growth09
Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part II
Andrzej Daniluk
Comput. Phys. Commun. 181(2010)709
ADVL_v4_0 GrowthCP
Cooperative and competitive concurrency in scientific computing. A full open-source upgrade of the program for dynamical calculations of RHEED intensity oscillations
Andrzej Daniluk
Comput. Phys. Commun. 182(2011)1389
ADYU_v1_0 BilKristal
Pattern Information Extraction from Crystal Structures
Erhan Okuyan, Ugur Güdükbay, Oguz Gülseren
Comput. Phys. Commun. 176(2007)486
ADYU_v2_0 BilKristal 2.0.
BilKristal 2.0: A Tool for Pattern Information Extraction from Crystal Structures
Erhan Okuyan, Ugur Güdükbay
Comput. Phys. Commun. 185(2014)442
ADYU_v3_0 BilKristal 3.0
A Tool for Pattern Information Extraction and Defect Quantification from Crystal Structures
Erhan Okuyan, Erkan Okuyan
Comput. Phys. Commun. 187(2015)266
ADYU_v4_0 BilKristal 4.0
BilKristal 4.0: A tool for Crystal Parameters Extraction and Defect Quantification
Erkan Okuyan, Ceyda Okuyan
Comput. Phys. Commun. 195(2015)214
AEBG_v1_0 ETSF_IO
Sharing electronic structure and crystallographic data with ETSF IO
D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Comput. Phys. Commun. 179(2008)748
AEIM_v1_0 CIF2Cell
CIF2Cell: Generating geometries for electronic structure programs
Torbjörn Björkman
Comput. Phys. Commun. 182(2011)1183
AELW_v1_0 Sassena
Sassena - X-ray and Neutron Scattering Calculated from Molecular Dynamics Trajectories using Massively Parallel Computers
Benjamin Lindner, Jeremy C. Smith
Comput. Phys. Commun. 183(2012)1491
AERG_v1_0 Nucleation
A software program to investigate the nucleation kinetics of solution grown crystals using MATLAB platform
S. Rama, C.Surendra Dilip, Rajesh Narayana Perumal
Comput. Phys. Commun. 185(2014)661
AERH_v1_0 udkm1Dsim
udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter
D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising, M. Bargheer
Comput. Phys. Commun. 185(2014)651
AEUZ_v1_0 NXSG4
Polycrystalline Neutron Scattering for Geant4: NXSG4
T Kittelmann, M Boin
Comput. Phys. Commun. 189(2015)114