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) | 11.012 | 8.310 | 14.098 | 90.00 | 119.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.673 | 8.305 | 13.973 | 90.00 | 116.75 | 90.00 | -769.917 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.806 | 8.177 | 14.069 | 90.00 | 118.40 | 90.00 | -87074.753 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 11.040 | 8.341 | 14.158 | 90.00 | 119.29 | 90.00 | -768.290 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.911 | 8.211 | 13.864 | 90.00 | 116.88 | 90.00 | -769.842 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.849 | 8.209 | 13.881 | 90.00 | 117.03 | 90.00 | -87074.688 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.151 | 8.262 | 13.976 | 90.00 | 117.36 | 90.00 | -768.235 eV | 0.64% | 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.