Search Results for "atomic"
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Showing 47 open source projects for "atomic"
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QTPN
Visualization, electronic structure and multicomponent calculations
...It is capable of dealing with plotting, electronic structure calculation and multicomponent calculations. Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. In situ SCF Hartree-Fock calculations available. -
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TFEL/MFront
TFEL/MFront introduces DSLs based on C++ to handle material knowledge
The TFEL library is a collaborative effort of the French Atomic Commission and Électricité de France. TFEL mostly includes the MFront code generator. MFront is based on C++ and provides several domain specific languages which were designed to simplify the implementations of new material properties, mechanical behaviours and simple material models. A particular focus was made on mechanical behaviours which are by essence more complex and may have significant impact on the numerical performances of mechanical simulations. ... -
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Magnetic_Handicraft_Book
Magnetic Handicraft Book - free energy from the Cosmic Lattice
...Many technical / physical channelings from KRYON are included and are being referenced within the book. Magnetic patterning, magnetic gravity process within the atomic structure, time frame, matter, mass, time, interdimensional membrane and much more are presented here ... Ulrich E. Habel alias DF4IAH, alias espero --- #9 - Experiments with Magnetics, Electrics, Gravity and Intent are documented here. -
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Uranie
Uranie is CEA's uncertainty analysis platform, based on ROOT
Uranie is a sensitivity and uncertainty analysis plateform based on the ROOT framework (http://root.cern.ch) . It is developed at CEA, the French Atomic Energy Commission (http://www.cea.fr). It provides various tools for: - data analysis - sampling - statistical modeling - optimisation - sensitivity analysis - uncertainty analysis - running code on high performance computers - etc. Thanks to ROOT, it is easily scriptable in CINT (c++ like syntax) and Python. Is is available both for Unix and Windows platforms (a dedicated platform archive is available on request). ... -
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DEVS-Suite Simulator
Component, CA, and CCA models; superdense time, DB repo, testing, etc.
Integrated component-based and cellular automata (CA) Parallel DEVS simulator: https://acims.asu.edu/devs-suite/ OFFERS: 1) synchronized execution & animation, 2) run-time linear/superdense I/O & state trajectories, 3) Action Level Real-Time modeling & simulation, 4) model checking, 5) ABM, 6) CA & composable CA playback, 7) KIB interaction modeling, 8) hierarchical model libraries, 9) Black-Box testing & debugging, 10) PostgreSQL repository, 11) FMU (OpenModelica), 12) OSATE (AADL)... -
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GECOOR
Generator of armchair nanotubes with specific bond lengths and angles
"GEnerator of atomic COORdinates for armchair nanotubes with specific bond lengths and angles. (gecoor) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich A problem that arises when applying specific strain fields to nanostructures is knowing the atomic coordinate positions that produce the required structural parameters, such as bond lengths and angles. -
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XMD is a program for performing molecular dynamic simulations on metals and some ceramics materials at the atomic scale. It models atomic energies and dynamics using user defined pair potentialsl, EAM potentials and some hard coded potentials.
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3Depict
atom probe software : visualisation and data analysis
This software is designed to help users visualize and analyze 3D point clouds with an associated real value, in a fast and flexible fashion. The primary use is in Atom Probe Tomography, which is an atomic imaging technique. However the program may also be useful in other areas, such as geospatial data, lidar, etc. -
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kAtomics
Geometric kernel for CAD programs using an atomic approach
This kernel uses a discrete approach where the geometry is split into "atoms" at a fixed resolution (e.g. 1µm). The aim is to make full use of the parallel processing capabilities of modern graphics hardware. -
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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... -
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chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. ... -
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RElt
calculates overlap, kinetic integrals for numerical atomic orbitals.
The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is implemented. The described algorithm exploits the properties of the prolate spheroidal coordinates. The overlap and the kinetic integrals in R^3 are reduced to the integrals over the rectangular domain in R^2, what substantially reduces the complexity of the problem. We prove that the integrand over the rectangular domain is continuous and does not have any slope singularities. ... -
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irayMol
Molecular visualization
Analyses and Interactive visualizations of the structures, functions and actions of biomolecules including molecular surface computation, and protein-ligand interface and protein-ligand docking where the ligand could a small compound, a nucleic acid, membrane and other proteins, written in C++/Qt/openGL/GLSL with more than 125,000 lines of codes. In addition to Qt, the only external library needed is GSL everything else is coded from the scratch. -
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ChiantiPy is a Python package for the CHIANTI atomic database for astrophysical spectroscopy. It provides access to the database and the ability to calculate various physical quantities for the interpretation of astrophysical spectra.
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E-Plater
The firmware for the PIC18F2XK22 to do pulsed electroplating
...Research shows that molecules on the surface of electrically deposited material using direct current are sometimes disorganized which can result in uneven surface and color. It is possible to control the composition and thickness of the deposited layer in an atomic order by configuring the amplitude and width of a pulse. The pulses favor the initiation of grain nuclei and increase the number of grains per unit of surface resulting in the thinner deposit with better properties. -
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nccmp
Compare two NetCDF files in-place.
We've moved to Gitlab! (gitlab.com/remikz/nccmp) Compares two NetCDF files in-place to find specific variables, dimensions and/or attributes that differ. Highly recommended for any test-driven environment and regression testing large datasets. -
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experix laboratory control system
instrument control, data acquisition display and analysis
...Interfaces accessible via commands and scripts: file i/o modelled on stdio and stdlib; usb control and bulk transfers; socket operations; webcam; graphics via framebuffer. Applications (not all available yet for download) include: cell poker (like an atomic force microscope); tissue mechanical tester; fluorescence photobleaching; alternating laser excitation fluorescence; fluorescence intensity distribution analysis; iverilog simulation analysis. -
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DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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SPIW - Scanning Probe Image Wizard
Scanning Probe Image Wizard - MATLAB Toolbox
SPIW is a MATLAB toolbox, for automated processing of scanning probe microscope images. Tools are applicable to all SPM images, but the main focus is on images with atomic or molecular resolution. SPIW is primarily a MATLAB toolbox with functions designed to be called in a user's own script. SPIW also has a very basic GUI for browsing and exporting images. For information on SPIW's performance see our publication ( http://dx.doi.org/10.1063/1.4827076 ) in the Review of Scientific Instruments. ... -
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ANT.Gaussian
Quantum transport code based on Gaussian03/09
...Straightforwad use of ANT.G include the computation of the zero-bias conductance (or, alternatively, the electrical current under an applied bias voltage) of a variety of nanoscale systems such as molecular bridges or simply metallic atomic contacts as those created with scanning tunneling microscope or break junction techniques. The use of ANT.G may also be naturally extended to the computation of scanning tunneling spectroscopy and the simulation of scanning tunneling and electrostatic force microscopy. -
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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. ... -
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