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) | 8.071 | 12.681 | 13.639 | 65.64 | 87.93 | 74.49 | - | - | Download CIF |
| MACE | P-1 (2) | 8.001 | 12.672 | 13.321 | 63.22 | 85.58 | 72.83 | -801.668 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.858 | 12.451 | 13.290 | 64.93 | 88.24 | 74.10 | -89509.402 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.987 | 12.671 | 13.531 | 65.10 | 87.79 | 74.33 | -796.618 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.927 | 12.711 | 13.377 | 63.07 | 85.92 | 72.55 | -801.663 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.811 | 12.453 | 13.319 | 64.87 | 88.44 | 74.07 | -89509.406 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.899 | 12.633 | 13.577 | 65.12 | 88.18 | 74.63 | -796.597 eV | 0.58% | 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.