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) | 10.011 | 9.314 | 13.553 | 90.00 | 130.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.307 | 8.971 | 12.734 | 90.00 | 129.24 | 90.00 | -644.977 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.726 | 9.105 | 13.035 | 90.00 | 131.95 | 90.00 | -70623.335 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 10.006 | 9.303 | 13.540 | 90.00 | 130.84 | 90.00 | -638.821 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.208 | 9.053 | 12.724 | 90.00 | 129.22 | 90.00 | -644.990 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.833 | 9.049 | 13.024 | 90.00 | 131.22 | 90.00 | -70623.248 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.971 | 9.225 | 13.159 | 90.00 | 130.97 | 90.00 | -638.758 eV | 0.72% | 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.