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) | 7.482 | 17.158 | 14.179 | 90.00 | 120.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.151 | 16.582 | 13.710 | 90.00 | 123.08 | 90.00 | -1059.335 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.033 | 16.696 | 12.745 | 90.00 | 120.82 | 90.00 | -134441.135 kJ/mol | 3.41% | Download CIF |
| UMA Best | P21/c (14) | 7.485 | 17.165 | 14.192 | 90.00 | 120.29 | 90.00 | -1056.647 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.452 | 16.632 | 13.083 | 90.00 | 123.54 | 90.00 | -1059.354 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.144 | 16.756 | 12.635 | 90.00 | 121.36 | 90.00 | -134441.133 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.115 | 17.024 | 13.522 | 90.00 | 122.60 | 90.00 | -1056.657 eV | 2.53% | 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.