An end-to-end platform for advanced materials research. Fullrmc offers a comprehensive API for state-of-the-art atomic stochastic modeling and optimization enhanced by reinforcement machine learning. With fullrmc, researchers are pushing the boundaries of materials research and synthesis in batteries and energy storage, pharmaceuticals and drug delivery, metallurgy, and more.
Optimized features and functional components. Compiled and parallelized computation core. Comprehensive, high-level, open-sourced Python API providing an instantaneous response to execute model interaction dynamically
Stochastically solve materials' complex properties. Discover and unravel local and global atomic conformations from experimental data sets, whether X-ray (synchrotron) or neutron (spallation source and nuclear reactor). Activate, Add and Remove physical and chemical definitions and constraints
Customize the solution approach down to a single molecule and atom. Simulate materials continuum or isolated systems atomic and molecular configuration. Build a nanoscale model and statistically scale up to a mesoscopic dimension. Compute effective distribution of models’ mixture (e.g., distribution of nanoparticle size)
INTUITIVE & SECURE WEB-BASED UI
A license consists of a package bundle, several tokens (CPU), and disk storage. Offers can be customized to fit your needs. Pricing varies by country and allocations. Limited trial time is available upon request. To determine what option works best for you, please contact us for any questions and quotes.
This is fullrmc's traditional atomic structure modeling module. All fullrmc's single-frame functionalities can be used when running a single-frame simulation.
Using this computation, we successfully simulated a 1.5 million atom model on a single CPU and modeled crystalline defects such as stacking fault.
Most of the time, this is all that you need!
This type of computation allows you to simulate multiple atomic configurations simultaneously, testing various hypotheses and structural assumptions or creating a statistical solution of the same material.
We typically use statistical computation as an intermediate step in testing different stochastic approaches. We also use statistical computation to relax the structure before running a mesoscopic computation.
Are you interested in studying the distribution of nanoparticles in solutions? or maybe you're researching hybrid and multi-domain materials? This type of computation allows you to simulate a mixture of atomic models and determine the stoichiometric ratios of the observed experimental data.
This type of computation is hybrid coarse-graining enabled, and it allows you to simulate the atomic interaction between different structures (e.g., nanoparticles distribution in solution)
fullrmc's atomic theoretical model includes arbitrary parameters such as a scaling constant, experimental parameters such as the resolution, and physical parameters such as the thermal vibrations. This module allows users to optimize all those parameters during the stochastic engine runtime
Also, this module can be used for three-dimensional atomic and molecular crystalline configurations to optimize structural degrees of freedom and the constraints’ theoretical parameters.
For some materials, optimization can be used as the sole modeling technique. But also, optimization can be used as a first step before simulating the system stochastically or as a preparation step for multiple configurations to create a mesoscopic structure solution of a material.
Unit cells of more than 1000 atoms were successfully simulated and optimized!
Use the builder to create initial atomic configurations with a few clicks. Customize structures of any periodic boundary condition shape.
Create amorphous/crystalline nanoparticles and tailor their geometry, atomic stoichiometry, elements penetration, and transmutation ratio!
Create cutting-edge structural artifacts and nano-domains mimicking observed structural defects properties and characteristics.
Store configurations on the cloud with the ability to download in PDB, XYZ, or CIF format.
DENSITY FUNCTIONAL THEORY
Have the ability to run DFT calculations of all kinds.
Coming soon ...