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) | 14.737 | 11.105 | 20.598 | 90.00 | 132.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.265 | 10.983 | 19.686 | 90.00 | 132.08 | 90.00 | -1620.573 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 14.602 | 11.055 | 20.361 | 90.00 | 132.91 | 90.00 | -174606.435 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 14.740 | 11.108 | 20.601 | 90.00 | 132.91 | 90.00 | -1613.909 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.233 | 10.752 | 20.611 | 90.00 | 130.83 | 90.00 | -1619.160 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.464 | 10.667 | 20.664 | 90.00 | 131.31 | 90.00 | -174606.268 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.488 | 10.755 | 20.795 | 90.00 | 131.11 | 90.00 | -1613.736 eV | 1.13% | 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.