Materials Molecular Dynamics
Simulate periodic materials and inspect trajectories, energy, RDF, and MSD.
Overview
Simulate periodic materials and inspect trajectories, energy, RDF, and MSD. Conservative MatterSim-v1.0.0-5M; fixed periodic cell, at most 256 atoms. Initial velocities use a reproducible seed. MSD removes center-of-mass drift and uses unwrapped positions. RDF combines all elements and is restricted to less than half the shortest cell height. Diffusion is withheld unless at least 100 frames and 1 ps are sampled and the tail of the multi-time-origin MSD passes linear-fit and log-slope checks. Reported coefficients are apparent estimates without finite-size corrections. No bond/reactivity or temperature-domain guarantee is implied.
Run Materials Molecular Dynamics on Neurosnap
The Materials Molecular Dynamics online webserver allows anybody with a Neurosnap account to run and access Materials Molecular Dynamics, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Simulate periodic materials and inspect trajectories, energy, RDF, and MSD.
- Scientific results with explicit units and interpretation limits.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access Materials Molecular Dynamics using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Materials Molecular Dynamics in publications or research outputs.
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https://arxiv.org/abs/2405.04967 |
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https://github.com/microsoft/mattersim |
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https://docs.ase-lib.org/ |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |