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 (5) | 15.422 | 4.854 | 15.754 | 90.00 | 109.83 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 15.298 | 4.692 | 14.646 | 90.00 | 106.22 | 90.00 | -777.470 eV | 2.20% | Download CIF |
| MACE-OFF | C2 (5) | 15.122 | 4.787 | 14.862 | 90.00 | 105.92 | 90.00 | -103528.836 kJ/mol | 1.86% | Download CIF |
| UMA Best | C2 (5) | 15.388 | 4.753 | 15.885 | 90.00 | 108.71 | 90.00 | -776.289 eV | 0.63% | Download CIF |
| GAFF+MACE | C2 (5) | 15.827 | 4.674 | 15.376 | 90.00 | 106.61 | 90.00 | -776.915 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 15.273 | 4.693 | 14.878 | 90.00 | 103.26 | 90.00 | -103528.886 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | C2 (5) | 15.605 | 4.692 | 15.531 | 90.00 | 105.01 | 90.00 | -776.322 eV | 1.44% | 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.