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 | P-1 (2) | 6.493 | 9.195 | 10.225 | 70.60 | 85.80 | 83.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.519 | 8.835 | 9.854 | 71.25 | 83.29 | 82.19 | -389.111 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.403 | 8.813 | 9.758 | 72.94 | 84.59 | 82.70 | -38644.689 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 6.446 | 9.125 | 10.145 | 70.82 | 85.84 | 83.35 | -388.247 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.716 | 8.994 | 9.707 | 73.40 | 80.05 | 82.35 | -388.996 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.566 | 9.024 | 9.402 | 74.51 | 80.30 | 83.91 | -38644.640 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.660 | 9.234 | 9.593 | 73.51 | 81.30 | 84.59 | -388.164 eV | 2.32% | 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.