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) | 5.976 | 7.336 | 13.487 | 80.55 | 80.03 | 86.57 | - | - | Download CIF |
| MACE | P-1 (2) | 5.870 | 7.304 | 13.213 | 80.04 | 79.37 | 85.47 | -386.926 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 5.876 | 7.211 | 13.290 | 80.06 | 79.37 | 86.49 | -45632.612 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 5.980 | 7.344 | 13.502 | 80.57 | 80.03 | 86.56 | -384.941 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.810 | 7.752 | 12.672 | 98.60 | 103.19 | 97.11 | -386.996 eV | 7.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.828 | 7.363 | 13.119 | 98.64 | 101.67 | 93.13 | -45632.586 kJ/mol | 5.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.944 | 7.640 | 13.487 | 99.27 | 100.53 | 94.00 | -384.932 eV | 5.10% | 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.