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 | Pnma (62) | 12.530 | 6.010 | 7.899 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.645 | 5.982 | 8.040 | 90.00 | 90.00 | 90.00 | -372.627 eV | 0.53% | Download CIF |
| MACE-OFF | Pnma (62) | 12.720 | 5.914 | 7.782 | 90.00 | 90.00 | 90.00 | -57507.247 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pnma (62) | 12.528 | 6.000 | 7.894 | 90.00 | 90.00 | 90.00 | -372.767 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.862 | 13.731 | 6.298 | 90.00 | 111.22 | 90.00 | -372.737 eV | 34.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.705 | 13.107 | 7.309 | 90.00 | 118.13 | 90.00 | -57506.905 kJ/mol | 31.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.817 | 13.014 | 7.727 | 90.00 | 118.40 | 90.00 | -372.463 eV | 30.02% | 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.