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 (4) | 8.315 | 8.383 | 10.017 | 90.00 | 96.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.180 | 8.036 | 9.978 | 90.00 | 96.63 | 90.00 | -422.300 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 8.346 | 7.960 | 9.932 | 90.00 | 97.93 | 90.00 | -54768.873 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21 (4) | 8.325 | 8.381 | 10.040 | 90.00 | 96.83 | 90.00 | -420.335 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 8.332 | 7.950 | 9.756 | 90.00 | 98.81 | 90.00 | -422.338 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.597 | 8.089 | 9.672 | 90.00 | 97.29 | 90.00 | -54768.672 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21 (4) | 8.605 | 8.342 | 9.902 | 90.00 | 96.90 | 90.00 | -420.202 eV | 0.86% | 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.