Computational Functionality
VASPMATE Functionality
VASPMATE, a highly intuitive and potent command line program, revolutionizes VASP pre- and post-processing. Its simple and sleek command mode fosters the swift creation of robust high-throughput (HT) workflows, tailored to extract targeted material properties with minimal scripting. This streamlines the customization of intricate workflows, enabling automated derivation of diverse material attributes through first-principles computations, thereby accelerating research and analysis.
Get Started >Task status tool: ATASK
ATASK, a groundbreaking companion tool for high-throughput computations, is designed for querying task information on supercomputing servers. It primarily utilizes sacct for inquiring about the status of tasks, including details on their current completion progress. Additionally, ATEST employs squeue to provide insights into the tasks that are currently running on the system, offering users a holistic view of their task execution status on the supercomputing environment.
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High-througput Computation: ABAND
ABAND, an advanced computational program, excels in high-throughput predictions. It specializes in forecasting the intricate band structure of various systems. This capability empowers researchers to gain deep insights into material behavior. By simulating the electronic states, ABAND aids in the design of novel materials. Its efficiency and accuracy facilitate rapid progress in materials science and technology.
Get Started >High-througput Computation: AEDOS
AEDOS, a cutting-edge high-throughput computation program, offers paralleled capabilities in predicting the density of states. This powerful tool delves into the quantum mechanical realm, analyzing the distribution of energy levels within a system. By providing accurate predictions, AEDOS empowers researchers to gain deeper understanding of electronic structure. Its efficiency and scalability enable rapid exploration of diverse materials, accelerating materials discovery and development. AEDOS stands as a testament to the advancements in computational materials science, driving innovation and progress in various fields.
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High-througput Computation: ARELX
ARELX harnesses the capabilities of first-principles methods, typically based on Density Functional Theory (DFT), which provide an accurate description of the electronic structure and total energy of materials from fundamental principles. By minimizing the total energy of a system with respect to its atomic positions, ARELX facilitates the relaxation of a crystal lattice towards its most stable configuration. This process, often referred to as lattice relaxation or structural optimization, is crucial for predicting material properties accurately, as it accounts for the intricate interplay between atomic interactions and lattice geometry.
Get Started >High-througput Computation: AMDYN
AMDYN is a high-throughput module that is optimized for performing computationally intensive MD simulations based on first-principles theories. It incorporates state-of-the-art algorithms and numerical methods to accurately model the dynamics of atoms and molecules within a material, enabling researchers to gain insights into phenomena such as phase transitions, diffusion processes, and reaction mechanisms. By incorporating DFT into MD simulations, AMDYN enables the direct simulation of atomic motions while accounting for the quantum-mechanical nature of electron interactions.
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High-througput Computation: AHULL
AHULL, a groundbreaking high-throughput computation tool, enables precise predictions of formation enthalpy in binary compounds. Its sophisticated algorithms analyze the energetics of compound formation, providing invaluable insights into material stability and reactivity. Researchers rely on AHULL's accuracy and efficiency to expedite the discovery of novel materials with desirable properties. By streamlining the exploration of binary compound space, AHULL underscore the power in predicting and designing materials with tailored properties.
Get Started >High-througput Computation: AELAS
AELAS, a pioneering high-throughput computation program, specializes in predicting the elastic properties of diverse systems. With its advanced algorithms, AELAS delves into the intricate mechanical responses of materials, offering high accuracy and reliability. Researchers can harness this tool to understand how materials deform under stress, facilitating the design of stronger, more durable structures.
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