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) | 8.612 | 16.573 | 30.146 | 90.00 | 100.57 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.610 | 16.555 | 30.344 | 90.00 | 100.31 | 90.00 | -2584.694 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.517 | 16.618 | 30.206 | 90.00 | 100.15 | 90.00 | -561199.784 kJ/mol | 0.30% | Download CIF |
| UMA | P21/c (14) | 8.788 | 16.943 | 30.764 | 90.00 | 100.44 | 90.00 | -2588.876 eV | 1.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.563 | 16.074 | 32.728 | 90.00 | 98.52 | 90.00 | -2585.892 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.502 | 16.562 | 30.485 | 90.00 | 99.66 | 90.00 | -561199.769 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.781 | 16.774 | 31.156 | 90.00 | 100.84 | 90.00 | -2588.864 eV | 1.11% | 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.