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 | Fdd2 (43) | 12.002 | 17.642 | 4.556 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 12.344 | 17.761 | 4.444 | 90.00 | 90.00 | 90.00 | -623.281 eV | 1.00% | Download CIF |
| MACE-OFF Best | Fdd2 (43) | 12.002 | 17.642 | 4.556 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| UMA | Fdd2 (43) | 12.413 | 18.243 | 4.602 | 90.00 | 90.00 | 90.00 | -624.103 eV | 1.31% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 12.295 | 17.726 | 4.485 | 90.00 | 90.00 | 90.00 | -311.628 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 12.002 | 17.642 | 4.556 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 11.356 | 19.459 | 4.742 | 90.00 | 90.00 | 90.00 | -311.852 eV | 3.29% | 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.