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 | P-1 (2) | 9.228 | 10.317 | 17.743 | 85.75 | 87.28 | 83.52 | - | - | Download CIF |
| MACE | P-1 (2) | 8.938 | 10.273 | 17.573 | 82.21 | 88.78 | 81.95 | -1126.436 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 9.186 | 10.141 | 17.665 | 86.06 | 87.16 | 83.63 | -134669.908 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 9.233 | 10.321 | 17.750 | 85.74 | 87.28 | 83.52 | -1121.391 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.976 | 10.267 | 17.594 | 81.65 | 89.08 | 81.02 | -1126.442 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.284 | 9.980 | 17.616 | 84.95 | 87.57 | 83.36 | -134669.958 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.277 | 10.298 | 17.861 | 83.50 | 88.14 | 81.16 | -1121.313 eV | 0.73% | 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.