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) | 8.344 | 10.667 | 15.332 | 86.15 | 74.30 | 78.06 | - | - | Download CIF |
| MACE | P-1 (2) | 8.112 | 11.030 | 14.794 | 86.31 | 74.54 | 74.52 | -850.261 eV | 1.98% | Download CIF |
| MACE-OFF | P-1 (2) | 8.123 | 10.646 | 14.757 | 87.40 | 74.40 | 76.90 | -92370.573 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 8.259 | 10.660 | 15.142 | 87.05 | 74.25 | 77.38 | -846.385 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.129 | 11.042 | 14.723 | 85.58 | 74.06 | 73.92 | -850.250 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.048 | 10.739 | 14.575 | 86.40 | 74.49 | 75.28 | -92370.613 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.270 | 10.608 | 15.059 | 87.19 | 74.65 | 77.15 | -846.322 eV | 0.75% | 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.