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) | 6.224 | 10.344 | 14.550 | 90.00 | 101.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.090 | 10.092 | 14.344 | 90.00 | 101.01 | 90.00 | -545.615 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 6.106 | 10.133 | 14.401 | 90.00 | 99.18 | 90.00 | -106353.621 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 6.265 | 10.405 | 14.696 | 90.00 | 101.32 | 90.00 | -540.484 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.043 | 11.474 | 13.293 | 90.00 | 105.20 | 90.00 | -545.781 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.154 | 9.887 | 14.496 | 90.00 | 96.68 | 90.00 | -106353.603 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.353 | 10.057 | 14.820 | 90.00 | 96.75 | 90.00 | -540.398 eV | 1.54% | 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.