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) | 6.997 | 14.919 | 15.907 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.268 | 14.739 | 14.994 | 90.00 | 96.33 | 90.00 | -1113.845 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 6.851 | 14.695 | 15.471 | 90.00 | 99.47 | 90.00 | -124339.382 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 6.998 | 14.923 | 15.911 | 90.00 | 101.18 | 90.00 | -1108.040 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.079 | 14.926 | 13.901 | 90.00 | 94.02 | 90.00 | -1114.027 eV | 5.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.911 | 14.761 | 15.163 | 90.00 | 94.69 | 90.00 | -124339.280 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.379 | 14.913 | 15.445 | 90.00 | 94.32 | 90.00 | -1107.940 eV | 2.04% | 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.