Search Results for "calculate"
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Showing 13 open source projects for "calculate"
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows). More info on github repository. -
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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
...By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en/latest/ git repository : https://github.com/ttadano/alamode -
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powerfactory-fmu
The FMI++ PowerFactory FMU Export Utility
...Currently, two types of simulations are supported: In quasi-static steady-state simulations a power system’s evolution with respect to time is captured by a series of load flow snapshots. RMS simulations allow to calculate the time-dependent dynamics of electromechanical models, including control devices (new in version v0.6). -
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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? -
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Astrophotography Lab
A collection of useful tools for astrophotographers
Astrophotography Lab (APLab) is a free program intended for anyone interested in astrophotography. It has two main purposes: - Interpreting data extracted from your astrophotos to produce useful information. - Using this information as a help for further improving your imaging results. The program consists of four main tools: an analyser tool, a calculator tool, a simulator tool and a plotting tool. The tools are connected, allowing you to transfer information between them, and easily... -
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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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pyBallistics is a graphical small arms ballistics program used to calculate ballistic coefficients, and model bullet trajectories. Future improvements will be a reloading database, and web links to industry reloading data.
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SMMP (Simple Molecular Mechanics for Proteins) is a program library for protein simulations with an emphasis on advanced Monte Carlo algorithms. It includes various force fields to calculate the energy of a protein and protein-protein interactions.
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. -
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Programs to download and work with satellite measurements, calculate solar wind (SW) propagation time and compare data to other satellites. It uses and compares different modern techniques to determine the SW planar structures orientation.
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Use SASSIE to generate and manipulate large numbers of molecular structures and then calculate the SAXS, SANS, and neutron reflectivity profiles from atomistic structures. Use for intrinsically disordered proteins. We need alpha-testers and developers.
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Slowmo is an application developed to calculate and plot the travel times of the wave front of a tsunami.
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