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) | 11.129 | 11.129 | 23.368 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I-4 (82) | 11.133 | 11.133 | 22.031 | 90.00 | 90.00 | 90.00 | -1793.823 eV | 0.96% | Download CIF |
| MACE-OFF | I-4 (82) | 11.007 | 11.007 | 21.899 | 90.00 | 90.00 | 90.00 | -283106.470 kJ/mol | 1.41% | Download CIF |
| UMA | I-4 (82) | 11.235 | 11.235 | 23.318 | 90.00 | 90.00 | 90.00 | -1782.580 eV | 0.35% | Download CIF |
| GAFF+MACE | I-4 (82) | 11.133 | 11.133 | 22.032 | 90.00 | 90.00 | 90.00 | -1793.823 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | I-4 (82) | 11.011 | 11.011 | 21.898 | 90.00 | 90.00 | 90.00 | -283106.472 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | I-4 (82) | 11.228 | 11.228 | 23.369 | 90.00 | 90.00 | 90.00 | -1782.277 eV | 0.30% | 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.