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) | 10.657 | 15.707 | 14.127 | 90.00 | 120.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.714 | 15.178 | 13.496 | 90.00 | 118.67 | 90.00 | -1368.568 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.721 | 15.606 | 13.593 | 90.00 | 119.85 | 90.00 | -149771.210 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.662 | 15.713 | 14.130 | 90.00 | 120.13 | 90.00 | -1363.334 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.687 | 13.946 | 14.897 | 90.00 | 121.06 | 90.00 | -1368.060 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.619 | 14.215 | 15.045 | 90.00 | 120.93 | 90.00 | -149771.108 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.713 | 14.339 | 15.344 | 90.00 | 120.90 | 90.00 | -1363.116 eV | 3.05% | 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.