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) | 22.873 | 5.575 | 15.279 | 90.00 | 95.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.798 | 5.514 | 15.057 | 90.00 | 96.86 | 90.00 | -1296.492 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 22.810 | 5.413 | 14.701 | 90.00 | 96.27 | 90.00 | -135556.025 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 22.969 | 5.535 | 15.068 | 90.00 | 96.17 | 90.00 | -1295.135 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.253 | 5.421 | 15.272 | 90.00 | 90.57 | 90.00 | -1295.947 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.204 | 5.441 | 14.951 | 90.00 | 91.19 | 90.00 | -135555.944 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.262 | 5.514 | 15.421 | 90.00 | 90.82 | 90.00 | -1295.032 eV | 1.25% | 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.