Brief Introduction

SPaMD is a materials integrated computation platform developed by MICID group at Beihang University since 2015. It is dedicated to the calculation, simulation and design of materials at atomic scale, and property prediction. SPaMD can realize simple graphical interface under windows and Linux system, quickly realize complex model construction, module parameter setting, analysis window management, etc., and provide users with a whole process integrated working platform of model creation, calculation & simulation, performance prediction, result analysis, visual editing, etc. Most of modeling, simulation and analysis technologies and methods are independently developed by MICID group.

Model creation

It has a powerful ICSD, PCD and ASM structure prototype library, which supports the creation of various crystal structures; it can create models of single crystal, polycrystalline, composite polycrystalline, core-shell structure, doping structure, surface structure, interface structure, nano multilayer film, etc.; it contains Modeling Toolbox supporting dozens of model detail adjustment schemes.

Computational simulation

The SPaMD visualizer provides a simple and easy-to-use modular graphical interface; supports the call of the SPaMD simulator independently developed by the research group, and provides the interface of the free and open-source software LAMMPS simulator, and integrates the rich functional modules such as the quantum mechanics software VASP computing interface; supports synchronous, parallel and parallel control under the windows interface.

Property prediction

It includes rich static performance prediction and dynamic behavior simulation, and realizes high-throughput whole process simulation, such as high-throughput screening of stress intensity factor at crack tip, concurrent high-throughput tasks of impact simulation under different impact conditions, and high-throughput simulation of interface mechanical response under continuous torsion. The realization of various functions depends on the user interface of the whole process automation design and calculation simulation engine, such as SPaMD simulator and LAMMPS simulator for classical mechanical calculation simulation, and VASP for quantum mechanics calculation in the later stage.

Atomistic analysis

AACSD and AADIS are embedded in two sets of structural analysis software independently developed by the research group, which not only provides conventional CNA, CSP, CNP, baa and other analysis methods, but also supports the orientation analysis OIM, LCO and vector analysis NTA, IDA and SVA proposed by the research group. Support a variety of high-resolution graphics and image format output, support a variety of color matching, mapping, rendering scheme.

Features

1. A user-friendly GUI for operation and visualization;
2. High-throughput first principles calculation module via VASP and VASPMATE, e.g. ABADE, ACOHP, AEDOS, ABAND, APHON, AHULL, AELAS, ADAIS, ASURF, AVCDD, AWFUN etc;
3. High-resolution visualization for fat band structure, 3D band structure, fermi surface, wave function in real space, etc. And atomic visualization mode via polyhedral, plane, vector;
4. High-efficient modular modeling system that supports the direct construction of nanoparticles, nanowires, nanosheets, polycrystals with different axial ratios, bilayers and multilayers, as well as dislocation and crack insertion;
5. A custom modeling system called atomkit, provides geometrical selection (e.g., slice, cubic, sphere, prism, polyhedron), multilevel region adjustment (e.g., move, deform, rotate) with boolean selection (e.g., and, or, not), and basic operations (e.g., add, delete, random displace, duplicate, deform);
6. concurrent workflow templates that can be defined with preconfigured operations for quick access and used to perform the same operations with the same settings in different simulations;
7. Adaptive real-time analysis that supports the topological methods of CNA, BAA, CSP, CNP, OIM, and LCO that were previously implemented in our AACSD code;
8. Robust post-analysis system that is packaged for vector and tensor analysis methods, i.e., DVA, STA, DDA, SVA, IDA, and NTA, which were recently released in our AADIS code;
9. An automatic task management system for high-throughput simulation, e.g., dynamic tension/compression, shock loading, and fracture toughness calculation via the internal SPaMD Simulator or other external simulators e.g., LAMMPS;
10. An internal SPaMD simulator that supports molecular dynamics simulations through various ensembles such as NVE, NVT, and NPT, as well as molecular statics methods via CG and FIRE.

Gallery

Updates

• Updated in Ver.1.6: Model: Add four modelling apps including SQS builder, enumeration, stochistics, evolutionary. Simulation: Add the implementations for thermodynamic calculation via Miedema Calculator, and for three CP2K modules, e.g. Structure Optimization, Single Point, Molecular Dynamics. Support the Inputs widget for application dialog by combining the input and selection. Improve the layout of VASP and LAMMPS interface, and provide the access to remote server for the choice of the working folder. Provide the auto choice in setting for the magnetism calculation (see Userseries). Add high-throughput implementations for Simulation module, e.g. AHULL. In inspect particle and fence particle mode, it is allowed to drag the selected atoms with the right mouse button, change the perspective with the left mouse button while holding down the Shift key, and drag the perspective with the right mouse button while holding down the Shift key.
• Updated in Ver.1.5: Simulation: Overhaul simulation UI for VASP. Add several implementations for VASP/Basiseries module, e.g. Structure Optimization, Single Point, Molecular Dynamics, Basic Band Structure, Fat Band Structure, 3d Band Structure, Density of States, Fermi Surface, Valence Charge Density, Partial Charge Density, Electron Local Function, Local Potential, Wave Function in real space. Add port to select default server for simulation module. Add auto download routine and preview routine for simulation result. Analysis: Add the on-site visualization for AADIS module: DVA, STA, SVA, IDA, NYE and NTA. Improve analysis speed and memory usage for wave function in real space module in VASPA. Add new tools for visualization: Plot Curves of Line+Symbol, Scatter+Colormap, Bubble+Colormap, Vector+Colormap. Enable adding lines to plot curves from data file in CSV format.
• Updated in Ver.1.4: Simulation: Add several high-throughput implementations for Simulation module, e.g. ABADE, ACOHP. Analysis: Add new module for VASP data analyzer: fat band structure, 3D band structure and fermi surface. Add new module for VASP volumetric data analyzer: Wave function in real space. Visualization: Add new module for atomic visualization mode: polyhedral, plane, vector. Overhaul bond definition, enable complex cutoff between atoms. Overhaul colorbar selection, enable custom definition of colorbar. Add new module for Brillouin zone visualization, K-path definition, and fermi surface visualization. Add new module: colorfill surface for 3D data visualization.
• Updated in Ver.1.3: Add several high-throughput implementations for Simulation module, e.g. AELAS, ADAIS, ASURF, AEDOS, ABAND, APHON; Add the analysis modules for VASP results, e.g. VASPDV for density of state (DOS) and band structure, VASPVV for charge density difference (CDD) and electron localization function (ELF); fix the bugs for modelling, Simulation and visualization modules.
• Updated in Ver.1.2: Add Surfkit for Modelling module; Add support for GUI to VASP for automatically including more functionals by other developer or users; fix the bugs for Simulation and visualization module.
• Updated in Ver.1.1: Add Cryskit for Modelling module; fix the bugs for Simulation module, support submit task to current terminal.

License

License statement: The SPaMD is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non-commercial users with our permission. Commercial users may also use this software with no cost until a license is established, or with a contract for payment for the patent or technical support. This software is provided 'as it is' without any expressed or implied warranty. To get access code of SPaMD, please register via Registration Link or send an email with the registration form to the email: zrfcms@buaa.edu.cn

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