Sparsify and simplify #12
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Change model input from position to distance
* wip * Implement periodic boundary in RadiusGraph * Update xyz parser * wip * Finish wyz parser * Modify shift order * Update xyz parser saving * Update neighbor list * Revise statistics calculation * Default scaler to 128 elements * Change stats device * Add preprocess script * Revise preprocessing script * Remove neighbor counts in stats * wip * Finish on-disk dataset * Revise force reload * Modify preprocess script * Revise preprocess script * Revise data process * Add output-only training * Add in-memory dataset option * Fix bug in dataset * Update preprocessing script * Revise stats calculation * Fix bug in preprocess * Revise lattice calculation * Revise scaler fitting * Remove stats calculation * Revise embedding sizes * Roll back scalers to stats * Change stats size keyword * Debug xyz parser
* wip * Implement periodic boundary in RadiusGraph * Update xyz parser * wip * Finish wyz parser * Modify shift order * Update xyz parser saving * Update neighbor list * Revise statistics calculation * Default scaler to 128 elements * Change stats device * Add preprocess script * Revise preprocessing script * Remove neighbor counts in stats * wip * Finish on-disk dataset * Revise force reload * Modify preprocess script * Revise preprocess script * Revise data process * Add output-only training * Add in-memory dataset option * Fix bug in dataset * Update preprocessing script * Revise stats calculation * Fix bug in preprocess * Revise lattice calculation * Revise scaler fitting * Remove stats calculation * Revise embedding sizes * Roll back scalers to stats * Change stats size keyword * Debug xyz parser * Add inference layer * Fix gradient force output shape
) * Modify ASE interface for PBC * Modify data parsing for PBC * Modify data units * Update unit definitions * Wrap ASE cell * Update lattice requirement * Update cell counts * Add stress module * Correct stress calculation * Correct stress calculation * [wip] Modify stress sign * [wip] Modify stress sign * Fix typo * Add energy calculation in ASE interface * Fix stress scale * Deduplicate pairwise force calculation * Update pairwise force inheritance
* Update super syntax * Update super syntax * Modify batched calculation in ASE calculator * Disable outlier test * Handle output shapes
* Modify Hessian output * Modify stress calculation * Modify cell counts * Modify cell counts * Rename stress keys
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