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) | 4.662 | 12.888 | 28.008 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.681 | 12.335 | 27.670 | 90.00 | 90.00 | 90.00 | -1098.697 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 4.360 | 12.611 | 27.936 | 90.00 | 90.00 | 90.00 | -136868.336 kJ/mol | 1.48% | Download CIF |
| UMA Best | P212121 (19) | 4.585 | 12.741 | 27.989 | 90.00 | 90.00 | 90.00 | -1095.681 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.639 | 12.244 | 27.961 | 90.00 | 90.00 | 90.00 | -1098.473 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.433 | 12.280 | 27.806 | 90.00 | 90.00 | 90.00 | -136868.450 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.607 | 12.506 | 28.209 | 90.00 | 90.00 | 90.00 | -1095.561 eV | 0.81% | 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.