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) | 14.193 | 7.299 | 17.052 | 90.00 | 95.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.134 | 7.273 | 17.002 | 90.00 | 95.48 | 90.00 | -1181.360 eV | 0.22% | Download CIF |
| MACE-OFF | P21 (4) | 14.000 | 7.028 | 16.864 | 90.00 | 96.76 | 90.00 | -119075.796 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 14.202 | 7.300 | 17.063 | 90.00 | 95.93 | 90.00 | -1176.821 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 14.227 | 7.156 | 17.029 | 90.00 | 94.93 | 90.00 | -1181.335 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.092 | 7.004 | 16.865 | 90.00 | 97.06 | 90.00 | -119075.778 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 14.279 | 7.261 | 17.045 | 90.00 | 96.75 | 90.00 | -1176.788 eV | 0.27% | 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.