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  • Train ML Models With SQL You Already Know Icon
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  • 1
    luscus

    luscus

    molecular editor and viewer

    Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. The program is developed as a graphical...
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    Downloads: 54 This Week
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  • 2
    SpectralWorks

    SpectralWorks

    View, manipulate, analyze (LS fit, SVD, FT), and make figs of, spectra

    Program for viewing, editing, manipulating, and analyzing absorbance spectra. Simple arithmetic includes making linear combinations of up to 10 spectra. Advanced functions include fitting spectra as LC of standard basis spectra, singular value decomposition, Fourier transform, differentiation, integration, global fitting of 3D titration and kinetic data. Graphics features allow composing Figures and export to postscript files which can be converted to pdf, imported into PhotoShop for...
    Downloads: 1 This Week
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  • 3
    RMGDFT

    RMGDFT

    Real Space Multigrid based electronic structure code.

    News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on...
    Downloads: 0 This Week
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  • 4

    htcontrol

    controls high-temperature single-crystal XRD experiments using IPDSII

    htcontrol is a software to control high-temperature single crystal XRD experiments on a STOE IPDS II or 2T diffractometer platform. A Manson SDP2210 power unit is needed as well as the ICP DAS I7019 data acquisition interface (amount of investment approx. 600 EUR). htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP/10 host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface. For details see: J. Appl....
    Downloads: 1 This Week
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  • 5
    MoCalc2012

    MoCalc2012

    GUI for MOPAC, DFTB+, GAMESS, Firefly, NWChem, ORCA and PSI4

    MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4.
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    2 Reviews
    Downloads: 12 This Week
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  • 6
    ElemenTable - Periodic Table

    ElemenTable - Periodic Table

    Simple colored and interactive Periodic Table of Elements

    ...The data of the chemical elements is hosted at https://github.com/bluegrams/Periodica.Data. Also have a look at the new periodic table app for Windows 10 with many more features at https://www.microsoft.com/store/apps/9PB2TD7P6DT3.
    Downloads: 2 This Week
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  • 7
    The Acids and Bases chapters' (14 and 15) calculations are arguably the hardest calculations in all of AP Chemistry. With some problems taking as long as ten minutes to solve, the can be hard to wrap the mind around. However, with the Acids and Bases Program, a quick answer is never more than a click away.
    Downloads: 0 This Week
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  • 8
    Gecko Hamaker

    Gecko Hamaker

    Calculates Hamaker coefficient,interaction free energy,force,torque.

    The Gecko Hamaker open-source software project is a full implementation of the fully retarded Lifshitz formulations for isotropic and anisotropic plane-plane and cylinder-cylinder interactions with intervening interlayer materials, planar systems of up to 99 layers, and graded interfaces for the modeling of grain boundaries or other continuously changing systems, accompanied by a database of material optical properties spectra. The machine-readable optical property database is available...
    1 Review
    Downloads: 1 This Week
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  • 9
    GLARE is a library and a software for product based optimization of reagent lists in the context of a chemical combinatorial library design. Large virtual combinatorial libraries containing 10^12 products have been optimized within a second.
    Downloads: 0 This Week
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