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) | 5.058 | 12.766 | 22.557 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.778 | 12.083 | 23.152 | 90.00 | 90.00 | 90.00 | -989.795 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 4.937 | 12.549 | 22.102 | 90.00 | 90.00 | 90.00 | -118075.559 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 4.988 | 12.773 | 22.703 | 90.00 | 90.00 | 90.00 | -984.552 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.858 | 12.710 | 22.348 | 90.00 | 90.00 | 90.00 | -988.912 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.899 | 12.774 | 21.490 | 90.00 | 90.00 | 90.00 | -118076.043 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.961 | 13.054 | 21.921 | 90.00 | 90.00 | 90.00 | -984.372 eV | 1.17% | 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.