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) | 6.550 | 7.623 | 25.621 | 90.00 | 96.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.674 | 7.652 | 25.065 | 90.00 | 98.90 | 90.00 | -856.062 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 6.140 | 7.006 | 24.063 | 90.00 | 90.62 | 90.00 | -102738.546 kJ/mol | 3.92% | Download CIF |
| UMA | P21/c (14) | 6.875 | 7.584 | 25.325 | 90.00 | 94.17 | 90.00 | -852.401 eV | 1.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.351 | 7.715 | 25.414 | 90.00 | 97.31 | 90.00 | -858.462 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.388 | 7.471 | 25.189 | 90.00 | 95.35 | 90.00 | -103593.304 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.489 | 7.644 | 25.739 | 90.00 | 96.44 | 90.00 | -854.254 eV | 0.30% | 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.