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) | 8.160 | 17.050 | 17.350 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.985 | 17.009 | 17.077 | 90.00 | 90.00 | 90.00 | -1484.829 eV | 0.66% | Download CIF |
| MACE-OFF | P212121 (19) | 7.493 | 16.513 | 17.133 | 90.00 | 90.00 | 90.00 | -209525.649 kJ/mol | 2.10% | Download CIF |
| UMA Best | P212121 (19) | 8.161 | 17.065 | 17.370 | 90.00 | 90.00 | 90.00 | -1480.732 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.958 | 17.128 | 17.288 | 90.00 | 90.00 | 90.00 | -1483.912 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.202 | 16.707 | 17.378 | 90.00 | 90.00 | 90.00 | -211080.385 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.140 | 17.103 | 17.628 | 90.00 | 90.00 | 90.00 | -1480.048 eV | 0.36% | 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.