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 | P21/c (14) | 8.169 | 21.708 | 8.375 | 90.00 | 96.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.049 | 21.113 | 8.395 | 90.00 | 95.25 | 90.00 | -976.333 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 8.028 | 21.292 | 8.079 | 90.00 | 95.44 | 90.00 | -120206.664 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 8.140 | 21.652 | 8.193 | 90.00 | 96.24 | 90.00 | -970.562 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.052 | 21.215 | 8.253 | 90.00 | 93.66 | 90.00 | -976.321 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.134 | 21.721 | 7.899 | 90.00 | 94.12 | 90.00 | -120206.553 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.194 | 21.900 | 8.003 | 90.00 | 94.78 | 90.00 | -970.462 eV | 1.10% | 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.