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 | P212121 (19) | 6.909 | 10.462 | 23.366 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.642 | 9.600 | 23.259 | 90.00 | 90.00 | 90.00 | -1179.247 eV | 2.09% | Download CIF |
| MACE-OFF | P212121 (19) | 6.736 | 10.209 | 23.083 | 90.00 | 90.00 | 90.00 | -116962.601 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 6.852 | 10.385 | 23.359 | 90.00 | 90.00 | 90.00 | -1171.554 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.642 | 9.597 | 23.266 | 90.00 | 90.00 | 90.00 | -1179.250 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.773 | 10.226 | 22.465 | 90.00 | 90.00 | 90.00 | -116962.679 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.845 | 10.423 | 22.861 | 90.00 | 90.00 | 90.00 | -1171.578 eV | 0.58% | 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.