Search Results for "spin"
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Showing 23 open source projects for "spin"
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU. -
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...Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular-dynamics analysis; 13. Effective mass of carrier; 14. Symmetry finding and operations; 15. 3D band structures; More details can be found in its official website https://vaspkit.com.
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schur
Interactive Program For Calculating Properties Of Symmetric Functions
Schur is a standalone program for interactively calculating properties of Lie groups and symmetric functions. Schur has been designed to answer questions of relevance to a wide range of problems of interest to chemists, mathematicians, computer scientists,... -
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Insensitive
NMR spin dynamics simulation
Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24. -
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VASPMO
Visualization of wavefunctions calculated by VASP (New release: v0.41)
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of... -
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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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A fully developed set of DNA sequence assembly (Gap4 and Gap5), editing and analysis tools (Spin) for Unix, Linux, MacOSX and MS Windows.
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Qutranpy
Interactive electronic quantum transport
Interactive program to perform quantum transport calculations by means of the Landauer and scattering matrix formalism, in a two terminal geometry. The Hamiltonians of leads and scattering region can be modified, adding exchange fields, mass, spin-orbit coupling or superconductivity. -
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Quantum Honeycomp
Interactive program to calculate electronic properties in graphene
Calculate electronic properties of graphene-like systems with a user friendly interface. The code uses the tight binding approximation and it is able to stude in a 0D, 1D and 2D geometries, orbital and magnetic fields, intrinsic and extrinsic spin-orbit coupling, sublattice imbalance, and interactions at the mean field level. The most recent version can be found in https://github.com/joselado/quantum-honeycomp Example videos https://www.youtube.com/watch?v=8gO1yRmwgAs https://www.youtube.com/watch?v=FQlkqAW7Nhs https://www.youtube.com/watch?v=R7Kt3_DHTtM https://www.youtube.com/watch?... -
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tranci
Calculate electronic properties of transition metal atoms
Computational package to study transition metal atoms in surfaces, focusing on the effects of crystal field, spin orbit coupling and electronic interactions. Inputs are written in an user friendly interface, and creates a pdf and graphics with the results. -
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ViennaMag
Macro/Micro Magnetic Simulator
ViennaMag is an open-source marco/micromagnetic simulator for modeling of nano-sizes magnetic devices. ViennaMag allows modeling of device operation under spin-current influence as well as under magnetic field. Thereby, this simulator is aimed to calculate magnetodynamics of devices including but not limited to magnetic memory (STT-MRAM, MRAM), spin-torque nano-oscillators, spin logic devices and etc. Such contributions to the effective magnetic field as the external field, magnetic anisotropy field, exchange field, demagnetizing field, the thermal field, the Ampere field, and the magnetostatic coupling field between the pinned (fixed) layer and the free layer are considered and incorporated. -
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ViennaSiSpin
Silicon spintronics simulator
The simulator is aimed to calculate surface roughness matrix elements for thin silicon films as well as spin relaxation by taking into account surface roughness and electron-phonon interaction. -
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Gravity Simulator
Multithreaded N-Point Gravity Simulation for PC and Android
Create a sun, spin some asteroids around it, and watch them collide and form planets. An N-Point Gravity Simulator is a realistic simulation in which all points attract each other: even the smallest asteroid has its own gravitational field that can affect even a large sun far away from it. Can be reused as a library for making games. If used as library, license is GNU LGPLv3, otherwise it's GNU GPLv3. -
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QuickNXS
Polarized ToF reflectivity raw data analysis tool
Data evaluation tool for the magnetism reflectometer at the spallation neutron source (BL-4A@SNS). Reads raw nexus files (HDF5) of histogrammed or event mode data to create reflectivity curves and 2D Q-maps. -
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graphene-like-ribbons
Calculate electronic properties of graphene-like nanoribbons
User friendly interface for calculating electronic properties in graphene-like ribbons. The programs uses the tight binding approximation and mean field Hubbard model to predict electronic properties of graphene-like nanoribbons. See Discussion to ask questions or details Update: New versions of this program will be known as quantum-honeycomp -
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RASPnmr
Protein NMR backbone resonance assignment
...This enables rapid determination of highly accurate assignments on the basis of minimal experimental datasets, even for spectroscopically challenging proteins. RASP takes as input spin systems assembled on the basis of an arbitrary set of conventional triple-resonance NMR experiments. Uniquely, RASP is capable of extensive assignments even in the abscence of Cbeta chemical shift information: over a test set of 154 proteins RASP assigns 88 % of residues with an accuracy of 99.7 %, using only information available from HNCO and HNCA spectra. ... -
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SEG-Y files need special compression because they don't compress well using gzip and the like. The code is cross-platform C++ using nothing else than standard system libraries. This is a spin-off from the OpendTect project (http://opendtect.org).
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Program for the simulation and fitting variable temperature - variable field MCD spectra. Can specify spin=1/2,1,..5/2 and coupled spin systems.
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Integration routine to be employed in evaluation of high dimensional integrals arising from problems in statistical mechanics, more specifically the partition function of classical Heisenberg spin-chains, and its resulting derivatives.
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This program can be used to simulate the thermodynamics of magnetic materials with "classical" spins. It does this using the Metropolis Monte Carlo method. Arbitrary lattices and a number of magnetic interactions can be modelled.
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Noemol is a graphical program for calculation of multi-spin nuclear Overhauser effects (nOes) in nuclear magnetic resonance (NMR) spectroscopy, it is a valuable tool for scientists involved in structural biology and chemistry.
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BlochLib is an expression template library of generic data structures and algorithms to perform large scale nuclear magnetic resonance classical and quantum mechanical spin simulations, with many I/O capabilities,and integrated numerical routines.
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bldc
BLDC ESC
...I have used neodymium magnets BLDC, CD drive BLDC and car generator as BLDC motor without any modification in software, hardware - it just works. Schematic is done using EAGLE PCB software Software is witten in spin langue. If You want to improve this project then put your thoughts into discussion section. Or if You have some burning information - drop me an email "htamme@ut.ee" enjoy,
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