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) | 13.759 | 13.642 | 9.302 | 90.00 | 91.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.624 | 13.155 | 9.213 | 90.00 | 92.06 | 90.00 | -1148.250 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 13.290 | 13.205 | 9.145 | 90.00 | 90.51 | 90.00 | -135252.970 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 13.642 | 13.539 | 9.315 | 90.00 | 90.57 | 90.00 | -1144.649 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.678 | 13.072 | 9.236 | 90.00 | 92.15 | 90.00 | -1148.270 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.192 | 13.178 | 9.253 | 90.00 | 90.94 | 90.00 | -135252.979 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.463 | 13.439 | 9.370 | 90.00 | 90.38 | 90.00 | -1144.669 eV | 0.82% | 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.