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) | 7.316 | 22.371 | 11.212 | 90.00 | 115.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.143 | 22.403 | 11.088 | 90.00 | 116.92 | 90.00 | -1143.810 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 7.059 | 22.209 | 10.711 | 90.00 | 114.70 | 90.00 | -118555.107 kJ/mol | 1.55% | Download CIF |
| UMA | P21/c (14) | 7.192 | 22.545 | 11.118 | 90.00 | 115.59 | 90.00 | -1139.175 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.033 | 24.209 | 10.350 | 90.00 | 117.10 | 90.00 | -1143.894 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.669 | 24.908 | 9.858 | 90.00 | 111.93 | 90.00 | -118555.244 kJ/mol | 5.73% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.279 | 22.328 | 11.257 | 90.00 | 116.18 | 90.00 | -1138.778 eV | 0.22% | 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.