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) | 8.704 | 20.821 | 9.684 | 90.00 | 120.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.872 | 21.513 | 10.188 | 90.00 | 127.42 | 90.00 | -997.448 eV | 3.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.523 | 20.886 | 9.716 | 90.00 | 121.58 | 90.00 | -141956.877 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 8.710 | 20.898 | 9.714 | 90.00 | 120.86 | 90.00 | -991.301 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.988 | 21.386 | 10.459 | 90.00 | 130.67 | 90.00 | -997.514 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.649 | 20.164 | 9.902 | 90.00 | 123.54 | 90.00 | -141956.958 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.849 | 20.494 | 9.850 | 90.00 | 122.10 | 90.00 | -991.216 eV | 0.94% | 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.