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 | I-4 (82) | 33.094 | 33.094 | 4.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | I-4 (82) | 33.094 | 33.094 | 4.640 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | I-4 (82) | 32.950 | 32.950 | 4.533 | 90.00 | 90.00 | 90.00 | -386667.909 kJ/mol | 0.53% | Download CIF |
| UMA | I-4 (82) | 33.145 | 33.145 | 4.673 | 90.00 | 90.00 | 90.00 | -3469.448 eV | 0.17% | Download CIF |
| GAFF+MACE | I-4 (82) | 33.094 | 33.094 | 4.640 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | I-4 (82) | 33.732 | 33.732 | 4.386 | 90.00 | 90.00 | 90.00 | -386667.264 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | I-4 (82) | 33.789 | 33.789 | 4.545 | 90.00 | 90.00 | 90.00 | -3468.987 eV | 1.04% | 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.