Format Comparison

This page presents benchmark results comparing TACO with other popular molecular dynamics trajectory formats.

The benchmark compares:

TACO: Our format with different full-frame interval (FFI) settings
ASE trajectory: Standard format from Atomic Simulation Environment
XYZ: Simple text-based format widely used in computational chemistry
XTC: GROMACS compressed trajectory format (requires MDAnalysis)

Benchmark Results

The following results were generated using a synthetic trajectory with 500 atoms and 200 frames.

File Size Comparison

_images/benchmark_500atoms_200frames_filesize.svg — File sizes of different trajectory formats.

Write Speed Comparison

_images/benchmark_500atoms_200frames_writespeed.svg — Write speeds of different trajectory formats.

Read Speed Comparison

_images/benchmark_500atoms_200frames_readspeed.svg — Read speeds of different trajectory formats.

Accuracy Metrics

Root Mean Square Error (RMSE)

_images/benchmark_500atoms_200frames_rmse.svg — RMSE for different trajectory formats.

Mean Absolute Error (MAE)

_images/benchmark_500atoms_200frames_mae.svg — MAE for different trajectory formats.

Maximum Error

_images/benchmark_500atoms_200frames_maxerror.svg — Maximum error for different trajectory formats.

Numerical Results

Run Your Own Benchmarks

You can run your own benchmark comparisons using the format_comparison.py script in the docs directory:

python format_comparison.py --atoms 1000 --frames 500 --output results_dir

This will generate plots and a CSV file with the benchmark results.