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) | 7.620 | 20.999 | 12.210 | 90.00 | 118.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.264 | 19.526 | 11.988 | 90.00 | 114.46 | 90.00 | -1142.231 eV | 2.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.496 | 20.502 | 12.119 | 90.00 | 118.45 | 90.00 | -136975.302 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 7.574 | 20.799 | 12.223 | 90.00 | 118.68 | 90.00 | -1139.020 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.264 | 19.363 | 12.080 | 90.00 | 114.29 | 90.00 | -1142.227 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.498 | 19.550 | 12.088 | 90.00 | 117.39 | 90.00 | -136975.433 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.639 | 19.750 | 12.565 | 90.00 | 118.16 | 90.00 | -1138.860 eV | 1.55% | 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.