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 | Cc (9) | 16.088 | 22.045 | 17.867 | 90.00 | 93.21 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 15.364 | 20.897 | 18.281 | 90.00 | 93.41 | 90.00 | -4263.020 eV | 2.02% | Download CIF |
| MACE-OFF | Cc (9) | 15.534 | 21.837 | 17.606 | 90.00 | 91.83 | 90.00 | -447912.608 kJ/mol | 1.10% | Download CIF |
| UMA Best | Cc (9) | 15.885 | 21.952 | 17.751 | 90.00 | 92.50 | 90.00 | -4249.968 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.706 | 10.503 | 18.338 | 90.00 | 96.70 | 90.00 | -4262.992 eV | 18.17% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 15.487 | 21.697 | 17.511 | 90.00 | 92.19 | 90.00 | -447912.298 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Cc (9) | 15.947 | 21.922 | 17.659 | 90.00 | 92.25 | 90.00 | -4249.437 eV | 0.52% | 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.