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) | 5.258 | 9.722 | 14.761 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.193 | 9.632 | 14.766 | 90.00 | 90.86 | 90.00 | -526.138 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 5.109 | 9.380 | 14.598 | 90.00 | 92.05 | 90.00 | -60896.893 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 5.252 | 9.719 | 14.751 | 90.00 | 91.29 | 90.00 | -523.010 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 4.955 | 9.795 | 15.090 | 90.00 | 90.40 | 90.00 | -526.130 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.890 | 9.648 | 14.605 | 90.00 | 92.60 | 90.00 | -60896.856 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21 (4) | 4.990 | 9.842 | 15.101 | 90.00 | 91.19 | 90.00 | -522.990 eV | 1.45% | 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.