BIOVIA (Accelrys) Materials Studio is the latest release of BIOVIA’s complete modeling and simulation environment for researchers in materials science and chemistry. Materials Studio empowers researchers to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior.
- Eulim or ilm is a Chemistry library written in Ruby under the MIT license.Eulim is a Ruby gem for Chemistry, which supports the calculation of molecular mass of compound, balancing chemical equations, efficient handling of states of chemical species and many more things.
- CASTEP/CETEP Mulliken Population Analysis Software Version 3.0. An application to perform Mulliken population analysis of the output from CASTEP and CETEP. Note that this will work with version 4.0 and earlier of MSI's CASTEP and does not support Ultrasoft pseudopotentials or f-orbitals. A new implementation including these features is included.
Castep software, free download Windows 7
Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. Materials Studio includes quantum, atomistic (or “classical”), mesoscale, and statistical methods that enable one to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth.
Some Chemistry Software. Aces III is a program product of the Quantum Theory Project. University of Florida. CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. ChemShell is a computational chemistry environment, based on the Tcl.
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Materials Studio 2019 Details
- Version: 2019 Build 19.1.0.2353
- Operating system: 2019 Windows + 2017 Linux & Windows
- Crack: Full Crack
- Activation with: License
- Compressed file size: 1.95 GB + 2.43 GB
With Materials Studio, there are several advantages to traditional research and development:
- Virtual filtering to reduce costs and time associated with physical testing and experimentation.
- Accelerated development – New, high-performance, and more cost-effective materials can be developed quickly than physical testing and experimentation.
- Knowing and knowing, the results obtained by materials science calculations support experiments – by understanding the relationship between atomic and molecular structures and material properties to explain behavior that is not observable in experiments.
- Highly parallelized program provisioning interface – BIOVIA Pipeline Pilot’s Materials Studio Collection and the automation of the MaterialsScript API add powerful development capabilities to users.
Currently Materials Studio offers a complete range of analog capabilities for quantum, atomic, mesoscale, statistical, analytical and crystallization tools, providing a truly one-stop multi-scale material simulation platform. Its wide range of solutions allow researchers to evaluate materials at various scales to more accurately predict their ability to evaluate material properties in the shortest possible time.
Kinetix, this module uses the Kinetic Monte Carlo method to provide users with a more accurate understanding of the concentration and reaction rate of each substance on the catalyst surface over time by combining the diffusion, adsorption, reaction and de-adsorption behaviors on the catalyst surface. The related features are as follows:
- Constant conditions: The computational system changes the concentration of various substances on the catalyst surface over time under iso-moderate isopression.
- Temperature programmed: Given the initial temperature, final temperature, and heating rate of the system, simulate the de-attachment behavior generated by heating to understand the relationship between concentration and reaction rate with temperature changes.
- Programme Potentiald: This method describes changes in concentration and reaction rate with bit energy under conditions where the system’s positional energy changes, as is common in the form of a circular volt method, where the potential is applied to the system and the physical properties are changed.
Cantera, this module is primarily used to solve chemical reaction rate equations and to calculate the complete prediction of gas phase changes in various reactions in conjunction with the established data or with quantum chemistry(DMol 3). The following features are also included:
- Equilibrium: The composition of each species when the computational system is thermodynamically balanced.
- CSTR: Simulates the relationship between components over time at a specific flow, proportion, temperature, and pressure of the reactant.
- 1D Flame: 1D combustion simulation calculation.
- Plug Flow Reactor: Simulates the pug flow reactor, the composition of a given reactant and catalyzes surface information to obtain various components and surface coverage.
- TPD: Simulates the transfer of matter between the catalyst surface and the gas phase during heating to understand the changes in coverage and de-attachment rate over time and temperature.
- Provides a new script to convert third-party reaction dynamics information into Cantera read format.
- Supports python scripts and expands functionality.
What’s new in each module
CASTEP
- Finite places phonons calculations allow the use of the interpolation method and increase the computational efficiency of at least 4.
- The behavior of chemical displacements can be accurately predicted by the DFT-U method.
- Use many-dispersion (MBD) scheme (Ambrosetti et al. 2014) to strengthen the correction of weak junctions such as hydrogen bonds and Vandeva.
DFTB+
- For electrode calculations for lithium-ion batteries, new parameters and procedures (LIB 2019) are designed, containing atoms such as Li, C, H, O, N, F, P and can calculate the diffusion behavior of lithium ions.
- The DFTB-Parameterization Tool Set helps users quickly establish new atomic parameters.
-ONETEP
- Import new computing functions, including electron and spin transfer calculation, electron excitation state calculation, transition state search, solvent effect, etc.
- Global NGWFs radii can be set for different atoms, with significant improvements in computational efficiency.
- Support for MaterialsScript.
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DMol3
- Add SCAN meta-GGA functional.
- Allows the use of right-angle coordinate systems to increase the calculation rate of a particular system in geometric optimization.
- Users will learn more about the entire optimization process for content optimization and simplification of the outmol file after the calculation is completed.
QMERA
- Provides spin setting and spin polarization calculations for atoms.
Forcefield
- Supports tabulated form, expanding the description of torsion interaction.
Forcite
- Allows the live system to be geometrically optimized and the electric field added.
GULP
- The current version is updated to GULP code, 5.1.
- The MEAM-2NN-QEq force field can be applied to Li-Mn-O electrode materials through parameter correction of the embedded atom model (EAM).
- Thermal conductivity can be calculated in conjunction with third-party software (Alamode) and through the Bozeman equation.
- Support for Slater potential and Buffered 14-7 Lennard-Jones potential.
- New ReaxFF RDX model (Liu et al. 2011) for high-energy material calculations.
- The vibration calculation of molecules and blocks on Gamma point is carried out through a series of models such as ReaxFF and MEAM.
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Visualizer
- The path to atomic simulation can be exported to the AVI image file.
- When performing transitional state searches, new algorithms are provided to establish appropriate reaction paths.
- Integrate The Process Of PipEline Pilot And Start CalculationS On MatealS Studio.
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History
CASTEP was created in the late 1980s and early 1990s in the TCM Group of the Cavendish Laboratory in Cambridge.[1] It was then an academic code written in Fortran77. In the mid 1990s it was commercialised by licensing it to Molecular Simulations International (the company was later purchased by Accelrys, in turn purchased by Biovia) in an arrangement through which the University of Cambridge received a share of the royalties, and much of the development remained with the original academic authors. The code was then redesigned and completely rewritten from 1999–2001 to make use of the features of modern Fortran, enable parallelism throughout the code and improve its software sustainability. By this point annual sales exceeded £1m.[2] Despite its commercialisation, CASTEP and its source code remained free to UK academics.
In 2019 the free academic licence was extended to world-wide academic use (not just UK academia). Commercial users can purchase CASTEP as part of Biovia's Materials Studio package.[3]