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) | 7.556 | 7.612 | 13.655 | 99.13 | 97.07 | 113.20 | - | - | Download CIF |
| MACE | P-1 (2) | 7.632 | 7.801 | 13.523 | 99.04 | 96.27 | 114.70 | -475.691 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 7.531 | 7.611 | 13.627 | 98.93 | 97.01 | 113.11 | -64076.776 kJ/mol | 0.12% | Download CIF |
| UMA Best | P-1 (2) | 7.562 | 7.616 | 13.676 | 99.11 | 97.06 | 113.21 | -474.893 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.648 | 7.733 | 13.583 | 88.31 | 75.43 | 65.54 | -475.775 eV | 7.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.348 | 7.507 | 13.460 | 97.92 | 96.20 | 110.21 | -64076.790 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.276 | 7.634 | 13.639 | 98.73 | 96.48 | 109.25 | -474.842 eV | 1.14% | 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.