: The encoder takes the complex atomic positions and maps them into a tiny "bottleneck" size.
: The decoder reconstructs the atomic positions with high geometric accuracy. Mdlvzip
MD trajectories—simulations of how atoms move in a biological system—often generate terabytes of data. MDZip addresses this by using to achieve over a 95% reduction in file size without losing essential dynamical information. Why Use MDZip? : The encoder takes the complex atomic positions
The core of MDZip is a neural network called a . MDZip addresses this by using to achieve over
💡 If your simulations are hitting storage limits, MDZip offers a scalable way to archive and share your data without sacrificing the resolution needed for structural analysis. Do you need a tutorial-style guide or a high-level summary ?
: Since small geometric shifts can affect energy readings, a short energy minimization step is often used after reconstruction to restore physical realism. Getting Started
: It doesn't need complex physics rules during the compression phase, making it faster and more flexible.