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) | 4.040 | 17.070 | 14.330 | 90.00 | 96.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.949 | 17.190 | 13.829 | 90.00 | 94.69 | 90.00 | -660.150 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 3.801 | 16.714 | 14.160 | 90.00 | 97.41 | 90.00 | -78671.951 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 4.043 | 17.106 | 14.324 | 90.00 | 96.44 | 90.00 | -657.875 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.943 | 17.221 | 13.796 | 90.00 | 95.58 | 90.00 | -659.964 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.811 | 16.769 | 14.184 | 90.00 | 97.57 | 90.00 | -78671.955 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.006 | 17.128 | 14.315 | 90.00 | 96.02 | 90.00 | -657.840 eV | 0.24% | 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.