HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 40.770 | 8.016 | 12.515 | 90.00 | 96.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 40.536 | 7.705 | 12.298 | 90.00 | 96.15 | 90.00 | -2801.494 eV | 1.07% | Download CIF |
| MACE-OFF | C2/c (15) | 40.575 | 7.873 | 12.355 | 90.00 | 96.45 | 90.00 | -280291.867 kJ/mol | 0.60% | Download CIF |
| UMA Best | C2/c (15) | 40.778 | 8.017 | 12.517 | 90.00 | 96.61 | 90.00 | -2786.898 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 39.433 | 7.848 | 12.369 | 90.00 | 95.37 | 90.00 | -2801.569 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 39.598 | 8.065 | 12.351 | 90.00 | 94.39 | 90.00 | -280291.476 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | C2/c (15) | 39.822 | 8.230 | 12.564 | 90.00 | 94.33 | 90.00 | -2786.446 eV | 1.11% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.