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 | P212121 (19) | 5.132 | 10.694 | 36.958 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.135 | 10.734 | 36.724 | 90.00 | 90.00 | 90.00 | -1366.824 eV | 0.18% | Download CIF |
| MACE-OFF | P212121 (19) | 5.042 | 10.503 | 36.377 | 90.00 | 90.00 | 90.00 | -149942.432 kJ/mol | 0.85% | Download CIF |
| UMA | P212121 (19) | 5.178 | 10.766 | 37.011 | 90.00 | 90.00 | 90.00 | -1359.887 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.133 | 11.281 | 35.347 | 90.00 | 90.00 | 90.00 | -1367.025 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.993 | 10.757 | 36.140 | 90.00 | 90.00 | 90.00 | -149942.298 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.156 | 10.938 | 36.430 | 90.00 | 90.00 | 90.00 | -1359.824 eV | 0.70% | 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.