register 3D point clouds using rotation, translation, and scale transformations.
Tool to calculate the root mean square deviation between molecular structures
Source code for building the EncoMPASS database
Diff two crystal structures, surface every change (displacement, bonds, coordination, cell, symmetry), and read an LLM narrative explaining whether the DFT relaxation looks reasonable. CIF / POSCAR / extxyz.
A PyTorch implementation of Superpose3D for rigid-body point cloud alignment (rotation, translation, optional scale).
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