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) | 8.164 | 10.114 | 21.951 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.554 | 9.451 | 23.080 | 90.00 | 90.00 | 90.00 | -1119.413 eV | 3.19% | Download CIF |
| MACE-OFF | P212121 (19) | 8.406 | 9.797 | 21.475 | 90.00 | 90.00 | 90.00 | -155445.640 kJ/mol | 1.38% | Download CIF |
| UMA Best | P212121 (19) | 8.167 | 10.114 | 21.957 | 90.00 | 90.00 | 90.00 | -1115.659 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.339 | 10.111 | 21.760 | 90.00 | 90.00 | 90.00 | -1119.288 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.974 | 10.282 | 20.301 | 90.00 | 90.00 | 90.00 | -155445.584 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.079 | 10.448 | 20.799 | 90.00 | 90.00 | 90.00 | -1115.556 eV | 1.60% | 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.