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 | P-1 (2) | 7.546 | 9.666 | 13.697 | 98.55 | 101.85 | 105.16 | - | - | Download CIF |
| MACE | P-1 (2) | 7.481 | 9.428 | 13.419 | 98.59 | 102.03 | 104.99 | -631.921 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.382 | 9.329 | 13.606 | 98.07 | 101.53 | 105.88 | -59660.534 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.546 | 9.672 | 13.706 | 98.56 | 101.83 | 105.17 | -628.887 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.810 | 9.595 | 13.498 | 97.81 | 94.92 | 113.63 | -631.636 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.837 | 9.557 | 13.476 | 79.99 | 86.48 | 66.79 | -59660.290 kJ/mol | 7.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.943 | 9.720 | 13.619 | 79.46 | 85.97 | 66.76 | -628.681 eV | 7.86% | 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.