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 | P212121 (19) | 5.068 | 9.995 | 27.986 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.177 | 9.351 | 28.153 | 90.00 | 90.00 | 90.00 | -916.720 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 4.827 | 9.761 | 27.452 | 90.00 | 90.00 | 90.00 | -114209.215 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 5.044 | 9.940 | 27.979 | 90.00 | 90.00 | 90.00 | -915.305 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.176 | 9.632 | 27.287 | 90.00 | 90.00 | 90.00 | -916.677 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.828 | 9.900 | 27.218 | 90.00 | 90.00 | 90.00 | -114209.153 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.924 | 10.046 | 27.805 | 90.00 | 90.00 | 90.00 | -915.204 eV | 0.66% | 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.