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 | Pnma (62) | 16.547 | 22.844 | 5.000 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 16.447 | 22.427 | 5.040 | 90.00 | 90.00 | 90.00 | -1283.083 eV | 0.54% | Download CIF |
| MACE-OFF | Pnma (62) | 16.061 | 22.655 | 5.057 | 90.00 | 90.00 | 90.00 | -161220.355 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pnma (62) | 16.560 | 22.870 | 5.002 | 90.00 | 90.00 | 90.00 | -1279.350 eV | 0.04% | Download CIF |
| GAFF+MACE | Pnma (62) | 15.980 | 22.683 | 5.074 | 90.00 | 90.00 | 90.00 | -1283.087 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.054 | 15.939 | 23.398 | 90.00 | 102.47 | 90.00 | -161220.349 kJ/mol | 79.10% | Download CIF |
| GAFF+UMA | Pnma (62) | 16.197 | 23.363 | 5.024 | 90.00 | 90.00 | 90.00 | -1279.270 eV | 0.81% | 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.