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) | 7.520 | 7.579 | 12.334 | 83.26 | 73.73 | 68.94 | - | - | Download CIF |
| MACE | P-1 (2) | 7.128 | 7.457 | 12.355 | 79.76 | 73.31 | 70.29 | -413.887 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.501 | 7.539 | 12.323 | 83.43 | 73.68 | 68.96 | -55834.249 kJ/mol | 0.17% | Download CIF |
| UMA Best | P-1 (2) | 7.526 | 7.589 | 12.344 | 83.25 | 73.74 | 68.92 | -412.488 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.044 | 7.435 | 12.500 | 79.02 | 73.90 | 70.32 | -413.891 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.429 | 7.560 | 12.511 | 86.13 | 75.31 | 65.03 | -55834.247 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.516 | 7.643 | 12.515 | 81.64 | 72.63 | 67.00 | -412.485 eV | 0.83% | 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.