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) | 7.767 | 15.577 | 16.263 | 91.39 | 99.88 | 90.21 | - | - | Download CIF |
| MACE | P-1 (2) | 8.036 | 15.464 | 15.833 | 87.60 | 81.20 | 87.72 | -1308.428 eV | 3.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.483 | 15.506 | 16.008 | 91.87 | 100.13 | 90.71 | -149682.704 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 7.771 | 15.591 | 16.275 | 91.41 | 99.89 | 90.22 | -1301.083 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.040 | 15.477 | 15.823 | 87.52 | 80.98 | 87.31 | -1308.431 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.459 | 15.518 | 16.050 | 92.62 | 101.76 | 90.89 | -149682.679 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.761 | 15.716 | 16.438 | 92.55 | 103.38 | 90.51 | -1300.974 eV | 0.80% | 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.