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 | P1 (1) | 10.101 | 12.696 | 17.502 | 72.97 | 75.82 | 79.27 | - | - | Download CIF |
| MACE | P1 (1) | 9.761 | 12.629 | 17.573 | 73.92 | 76.79 | 80.23 | -1384.728 eV | 0.98% | Download CIF |
| MACE-OFF | P1 (1) | 9.726 | 12.332 | 17.427 | 73.27 | 76.32 | 78.55 | -170693.316 kJ/mol | 1.31% | Download CIF |
| UMA Best | P1 (1) | 9.913 | 12.665 | 17.607 | 73.34 | 75.87 | 78.86 | -1379.584 eV | 0.53% | Download CIF |
| GAFF+MACE | P1 (1) | 9.608 | 12.573 | 17.700 | 74.37 | 75.38 | 82.58 | -1384.610 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.556 | 12.533 | 17.367 | 73.41 | 75.76 | 81.63 | -170693.109 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P1 (1) | 9.805 | 12.673 | 17.645 | 72.96 | 75.08 | 79.68 | -1379.616 eV | 0.76% | 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.