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 | P1 (1) | 10.096 | 12.693 | 17.493 | 72.98 | 75.83 | 79.28 | - | - | Download CIF |
| MACE | P1 (1) | 9.730 | 12.705 | 17.629 | 73.51 | 76.10 | 81.04 | -1384.762 eV | 0.99% | Download CIF |
| MACE-OFF | P1 (1) | 9.836 | 12.338 | 17.286 | 72.58 | 75.23 | 78.83 | -170693.700 kJ/mol | 1.23% | Download CIF |
| UMA Best | P1 (1) | 10.088 | 12.685 | 17.492 | 72.97 | 75.78 | 79.26 | -1379.757 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 9.557 | 12.442 | 17.752 | 74.57 | 76.73 | 82.89 | -1384.448 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.537 | 12.502 | 17.339 | 73.47 | 76.29 | 81.76 | -170693.473 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P1 (1) | 9.742 | 12.675 | 17.604 | 73.13 | 75.55 | 80.05 | -1379.519 eV | 0.83% | 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.