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) | 12.619 | 7.290 | 23.422 | 90.00 | 98.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.112 | 7.154 | 22.740 | 90.00 | 100.51 | 90.00 | -1372.981 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.138 | 7.276 | 22.771 | 90.00 | 98.44 | 90.00 | -145473.504 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 12.586 | 7.235 | 23.311 | 90.00 | 98.50 | 90.00 | -1364.522 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.004 | 7.190 | 22.854 | 90.00 | 101.13 | 90.00 | -1372.971 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.028 | 7.329 | 22.778 | 90.00 | 98.33 | 90.00 | -145473.516 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.305 | 7.204 | 23.527 | 90.00 | 99.80 | 90.00 | -1364.440 eV | 0.85% | 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.