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/c (14) | 6.244 | 4.822 | 24.355 | 90.00 | 94.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.988 | 4.921 | 24.321 | 90.00 | 94.99 | 90.00 | -476.460 eV | 1.07% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.253 | 4.811 | 24.259 | 90.00 | 94.97 | 90.00 | -65941.904 kJ/mol | 0.14% | Download CIF |
| UMA | P21/c (14) | 6.286 | 4.903 | 24.545 | 90.00 | 94.13 | 90.00 | -475.969 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.852 | 5.091 | 24.014 | 90.00 | 96.66 | 90.00 | -476.484 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.561 | 4.326 | 25.132 | 90.00 | 90.49 | 90.00 | -65941.909 kJ/mol | 3.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.385 | 4.643 | 24.704 | 90.00 | 91.72 | 90.00 | -475.861 eV | 1.52% | 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.