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/c (14) | 9.183 | 9.068 | 27.466 | 90.00 | 108.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.008 | 8.992 | 26.896 | 90.00 | 106.79 | 90.00 | -1440.547 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.942 | 8.743 | 26.506 | 90.00 | 106.96 | 90.00 | -145993.196 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 9.136 | 9.021 | 27.291 | 90.00 | 107.63 | 90.00 | -1434.205 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.792 | 9.261 | 26.183 | 90.00 | 104.04 | 90.00 | -1440.637 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.719 | 9.074 | 26.335 | 90.00 | 104.30 | 90.00 | -145992.928 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.881 | 9.246 | 26.686 | 90.00 | 104.91 | 90.00 | -1434.051 eV | 1.65% | 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.