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) | 7.465 | 12.095 | 16.619 | 102.08 | 91.42 | 105.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.275 | 12.089 | 16.031 | 101.61 | 91.69 | 104.46 | -890.767 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.295 | 11.717 | 16.298 | 103.70 | 91.66 | 105.50 | -106014.833 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 7.459 | 12.080 | 16.612 | 102.13 | 91.42 | 105.68 | -887.335 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.438 | 7.250 | 15.996 | 90.00 | 100.67 | 90.00 | -1781.559 eV | 46.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.867 | 7.355 | 16.252 | 90.00 | 107.00 | 90.00 | -212029.559 kJ/mol | 45.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.190 | 7.439 | 16.401 | 90.00 | 106.26 | 90.00 | -1774.430 eV | 45.69% | 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.