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 | P212121 (19) | 6.961 | 8.898 | 20.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.082 | 8.418 | 20.438 | 90.00 | 90.00 | 90.00 | -870.127 eV | 1.40% | Download CIF |
| MACE-OFF | Pnma (62) | 18.994 | 6.103 | 8.827 | 90.00 | 90.00 | 90.00 | -90076.616 kJ/mol | 43.61% | Download CIF |
| UMA Best | P212121 (19) | 6.972 | 8.881 | 20.780 | 90.00 | 90.00 | 90.00 | -869.787 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.076 | 8.476 | 20.573 | 90.00 | 90.00 | 90.00 | -870.080 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.823 | 8.619 | 20.368 | 90.00 | 90.00 | 90.00 | -91073.957 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.082 | 8.792 | 20.521 | 90.00 | 90.00 | 90.00 | -869.779 eV | 0.63% | 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.