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) | 14.672 | 10.692 | 12.422 | 90.00 | 96.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.860 | 10.675 | 12.074 | 90.00 | 91.65 | 90.00 | -1337.258 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 14.204 | 10.613 | 12.321 | 90.00 | 94.01 | 90.00 | -144957.425 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 14.674 | 10.695 | 12.425 | 90.00 | 96.82 | 90.00 | -1332.242 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.884 | 10.632 | 12.149 | 90.00 | 90.00 | 90.00 | -1337.238 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.299 | 10.215 | 12.867 | 90.00 | 90.53 | 90.00 | -144957.153 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.654 | 10.258 | 13.035 | 90.00 | 90.23 | 90.00 | -1331.998 eV | 2.13% | 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.