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 | P21/c (14) | 13.860 | 8.421 | 13.314 | 90.00 | 103.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.428 | 8.510 | 12.834 | 90.00 | 103.41 | 90.00 | -1089.027 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 13.828 | 8.187 | 13.234 | 90.00 | 103.11 | 90.00 | -115223.614 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 13.923 | 8.525 | 13.363 | 90.00 | 103.32 | 90.00 | -1085.044 eV | 0.35% | Download CIF |
| GAFF+MACE | P21 (4) | 13.303 | 8.354 | 13.612 | 90.00 | 103.80 | 90.00 | -1088.834 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.574 | 8.072 | 13.753 | 90.00 | 102.93 | 90.00 | -115223.556 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 13.710 | 8.413 | 13.837 | 90.00 | 103.19 | 90.00 | -1084.974 eV | 0.86% | 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.