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) | 10.045 | 10.174 | 15.396 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.721 | 9.878 | 14.180 | 90.00 | 90.00 | 90.00 | -1123.938 eV | 2.34% | Download CIF |
| MACE-OFF | P212121 (19) | 9.644 | 9.893 | 14.955 | 90.00 | 90.00 | 90.00 | -108644.460 kJ/mol | 1.60% | Download CIF |
| UMA Best | P212121 (19) | 9.963 | 10.120 | 15.210 | 90.00 | 90.00 | 90.00 | -1118.682 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.747 | 9.773 | 14.562 | 90.00 | 90.00 | 90.00 | -1123.593 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.661 | 9.852 | 14.941 | 90.00 | 90.00 | 90.00 | -108644.419 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.915 | 9.969 | 15.209 | 90.00 | 90.00 | 90.00 | -1118.684 eV | 0.75% | 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.