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 | P42 (77) | 15.749 | 15.749 | 3.900 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42 (77) | 15.069 | 15.069 | 3.189 | 90.00 | 90.00 | 90.00 | -647.952 eV | 4.48% | Download CIF |
| MACE-OFF | P42 (77) | 15.453 | 15.453 | 3.780 | 90.00 | 90.00 | 90.00 | -84994.395 kJ/mol | 1.14% | Download CIF |
| UMA Best | P42 (77) | 15.754 | 15.754 | 3.899 | 90.00 | 90.00 | 90.00 | -644.789 eV | 0.01% | Download CIF |
| GAFF+MACE | P42 (77) | 15.069 | 15.069 | 3.190 | 90.00 | 90.00 | 90.00 | -647.952 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P42 (77) | 15.471 | 15.471 | 3.744 | 90.00 | 90.00 | 90.00 | -84994.395 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P42 (77) | 15.684 | 15.684 | 3.856 | 90.00 | 90.00 | 90.00 | -644.800 eV | 0.33% | 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.