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) | 8.025 | 8.415 | 14.351 | 87.63 | 83.51 | 61.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.968 | 8.155 | 14.256 | 87.50 | 84.28 | 61.80 | -568.071 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 7.877 | 7.974 | 14.160 | 87.80 | 83.06 | 61.95 | -63517.903 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 7.981 | 8.321 | 14.337 | 87.15 | 83.01 | 61.58 | -566.098 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.890 | 7.988 | 14.303 | 84.60 | 86.72 | 64.05 | -568.075 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.873 | 7.899 | 14.117 | 88.73 | 83.20 | 62.92 | -63517.922 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.821 | 7.993 | 14.649 | 84.07 | 83.71 | 64.45 | -566.055 eV | 2.20% | 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.