Search Results for "quantum espresso"
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Showing 6 open source projects for "quantum espresso"
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No-code automation to improve your process workflowsTransform your financial and HR operations and improve efficiency even remotely with digital, customized workflows that your team can automate and integrate with other software without the need of IT development.
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. 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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CIF2Cell
Generating cells for electronic structure calculations from CIF files
...The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.">
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry.... -
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C-Tools
Input file preparation tool for DFT codes
This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible. Now C-Tools supports the three file formats for DFT codes, xTAPP, OpenMX, RSDFT, VASP and Quantum ESPRESSO(PWscf). -
Intelligent predictive dialer for outbound call centerOur autodialer software can massively increase productivity by dropping busy, unanswered and disconnected line, passing calls answered by real people back to your agents, and leaving messages on answering machines.
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A mechanical coupled QM/MM approach developed in C++. The current software is compatible with VASP, TB, Xmd, Paradyn, LAMMPS and Quantum Espresso.
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"To make a good espresso you need a great moka" Moka is a modeling tool for atomic simulations, specifically studied to be compatible with Quantum Espresso, a open-source DFT code.
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