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 | P21 (4) | 7.717 | 10.035 | 9.992 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.336 | 9.684 | 9.873 | 90.00 | 104.05 | 90.00 | -506.464 eV | 1.75% | Download CIF |
| MACE-OFF | P21 (4) | 7.600 | 9.877 | 9.793 | 90.00 | 102.52 | 90.00 | -57301.507 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 7.722 | 10.041 | 9.999 | 90.00 | 102.43 | 90.00 | -503.224 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.302 | 9.605 | 9.981 | 90.00 | 104.53 | 90.00 | -506.467 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.605 | 9.781 | 9.865 | 90.00 | 102.08 | 90.00 | -57301.422 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 7.766 | 10.050 | 10.098 | 90.00 | 101.57 | 90.00 | -503.123 eV | 0.39% | 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.