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 | P-1 (2) | 8.579 | 9.767 | 15.640 | 100.03 | 104.22 | 106.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.559 | 9.884 | 15.451 | 98.56 | 102.34 | 109.77 | -809.322 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 8.491 | 9.690 | 15.409 | 99.75 | 103.90 | 107.59 | -80413.778 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 8.582 | 9.773 | 15.648 | 100.03 | 104.22 | 106.95 | -806.551 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.479 | 10.276 | 15.203 | 98.61 | 101.44 | 112.89 | -809.367 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.412 | 9.780 | 15.299 | 99.13 | 103.59 | 109.00 | -80413.798 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.519 | 9.897 | 15.631 | 99.49 | 103.55 | 108.36 | -806.516 eV | 0.59% | 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.