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) | 4.340 | 25.450 | 11.609 | 90.00 | 101.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.839 | 28.089 | 11.489 | 90.00 | 106.33 | 90.00 | -828.798 eV | 4.26% | Download CIF |
| MACE-OFF | P21/c (14) | 4.146 | 25.199 | 11.198 | 90.00 | 99.76 | 90.00 | -96288.809 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 4.341 | 25.475 | 11.627 | 90.00 | 101.60 | 90.00 | -825.374 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.577 | 23.968 | 9.283 | 90.00 | 90.10 | 90.00 | -825.986 eV | 10.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.947 | 24.239 | 8.609 | 90.00 | 98.91 | 90.00 | -96287.436 kJ/mol | 11.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.360 | 25.258 | 11.721 | 90.00 | 102.89 | 90.00 | -825.270 eV | 0.47% | 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.