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) | 8.456 | 7.061 | 12.774 | 90.00 | 131.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.599 | 7.211 | 12.402 | 90.00 | 132.86 | 90.00 | -385.364 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 8.548 | 6.942 | 12.860 | 90.00 | 131.47 | 90.00 | -59383.711 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 8.488 | 7.091 | 12.812 | 90.00 | 131.31 | 90.00 | -383.211 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.859 | 7.155 | 12.469 | 90.00 | 134.19 | 90.00 | -385.306 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.849 | 7.015 | 12.457 | 90.00 | 133.52 | 90.00 | -59383.596 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.829 | 7.208 | 12.604 | 90.00 | 133.96 | 90.00 | -383.213 eV | 1.55% | 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.