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/c (15) | 24.034 | 6.485 | 17.937 | 90.00 | 126.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.114 | 6.734 | 15.690 | 90.00 | 124.46 | 90.00 | -1394.817 eV | 3.59% | Download CIF |
| MACE-OFF Best | C2/c (15) | 23.741 | 6.418 | 17.898 | 90.00 | 126.50 | 90.00 | -145218.073 kJ/mol | 0.45% | Download CIF |
| UMA | C2/c (15) | 23.651 | 6.535 | 17.776 | 90.00 | 127.01 | 90.00 | -1392.136 eV | 0.55% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.129 | 6.769 | 15.582 | 90.00 | 124.42 | 90.00 | -1394.841 eV | 3.78% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.779 | 6.498 | 17.335 | 90.00 | 125.96 | 90.00 | -145218.438 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.862 | 6.523 | 17.466 | 90.00 | 125.81 | 90.00 | -1392.187 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.