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) | 11.107 | 8.821 | 15.111 | 90.00 | 106.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.302 | 8.649 | 14.668 | 90.00 | 105.07 | 90.00 | -979.092 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.010 | 8.778 | 14.445 | 90.00 | 104.43 | 90.00 | -117927.251 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.089 | 8.792 | 15.079 | 90.00 | 106.10 | 90.00 | -975.704 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.273 | 8.450 | 14.995 | 90.00 | 103.16 | 90.00 | -980.202 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.285 | 8.602 | 14.288 | 90.00 | 97.64 | 90.00 | -117927.518 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.373 | 8.644 | 14.592 | 90.00 | 97.20 | 90.00 | -975.264 eV | 2.14% | 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.